1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol

C149H243ClF3N11O13 — CID 162121214

IUPAC1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol
SMILESCC(C)(C)CC(C)(F)c1ccncc1.CC(C)(C)CC(CC(=O)CN)c1ccc(F)cc1.CC(C)(C)CC(CC(=O)O)c1ccc(F)cc1.CC(C)(C)CC1(c2ccccc2)OCCO1.CC(C)(C)CCNC(=O)c1ccccc1.CC(C)CC(O)c1ccc(Cl)cc1.CC(C)CCNC(=O)C(C)C.CC(C)CCNC(=O)C1CCCC1.CC1CCC(C(=O)NCCC(C)(C)C)CC1.CN1CCC(C(=O)NCCC(C)(C)C)CC1.Cc1ccc(C(O)CC(C)(C)C)cn1.Cc1ncc(C(C)(O)CC(C)C)cn1
InChIInChI=1S/C15H22FNO.C14H19FO2.C14H27NO.C14H20O2.C13H26N2O.C13H19NO.C12H18FN.C12H19NO.C11H15ClO.C11H18N2O.C11H21NO.C9H19NO/c1-15(2,3)9-12(8-14(18)10-17)11-4-6-13(16)7-5-11;1-14(2,3)9-11(8-13(16)17)10-4-6-12(15)7-5-10;1-11-5-7-12(8-6-11)13(16)15-10-9-14(2,3)4;1-13(2,3)11-14(15-9-10-16-14)12-7-5-4-6-8-12;1-13(2,3)7-8-14-12(16)11-5-9-15(4)10-6-11;1-13(2,3)9-10-14-12(15)11-7-5-4-6-8-11;1-11(2,3)9-12(4,13)10-5-7-14-8-6-10;1-9-5-6-10(8-13-9)11(14)7-12(2,3)4;1-8(2)7-11(13)9-3-5-10(12)6-4-9;1-8(2)5-11(4,14)10-6-12-9(3)13-7-10;1-9(2)7-8-12-11(13)10-5-3-4-6-10;1-7(2)5-6-10-9(11)8(3)4/h4-7,12H,8-10,17H2,1-3H3;4-7,11H,8-9H2,1-3H3,(H,16,17);11-12H,5-10H2,1-4H3,(H,15,16);4-8H,9-11H2,1-3H3;11H,5-10H2,1-4H3,(H,14,16);4-8H,9-10H2,1-3H3,(H,14,15);5-8H,9H2,1-4H3;5-6,8,11,14H,7H2,1-4H3;3-6,8,11,13H,7H2,1-2H3;6-8,14H,5H2,1-4H3;9-10H,3-8H2,1-2H3,(H,12,13);7-8H,5-6H2,1-4H3,(H,10,11)
InChIKeyZHKVZAKIZCJRRL-UHFFFAOYSA-N
MW2489.09 g/mol
LogP34.67
Rot. Bonds38

About 1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol

1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol (PubChem CID 162121214) has the molecular formula C149H243ClF3N11O13 and a molecular weight of 2489.09 g/mol. Its IUPAC name is 1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol.

Molecular Properties

Compound Name1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol
PubChem CID162121214
Molecular FormulaC149H243ClF3N11O13
Molecular Weight2489.09 g/mol
Exact Mass2486.83
IUPAC Name1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol
SMILESCC(C)(C)CC(C)(F)c1ccncc1.CC(C)(C)CC(CC(=O)CN)c1ccc(F)cc1.CC(C)(C)CC(CC(=O)O)c1ccc(F)cc1.CC(C)(C)CC1(c2ccccc2)OCCO1.CC(C)(C)CCNC(=O)c1ccccc1.CC(C)CC(O)c1ccc(Cl)cc1.CC(C)CCNC(=O)C(C)C.CC(C)CCNC(=O)C1CCCC1.CC1CCC(C(=O)NCCC(C)(C)C)CC1.CN1CCC(C(=O)NCCC(C)(C)C)CC1.Cc1ccc(C(O)CC(C)(C)C)cn1.Cc1ncc(C(C)(O)CC(C)C)cn1
InChIInChI=1S/C15H22FNO.C14H19FO2.C14H27NO.C14H20O2.C13H26N2O.C13H19NO.C12H18FN.C12H19NO.C11H15ClO.C11H18N2O.C11H21NO.C9H19NO/c1-15(2,3)9-12(8-14(18)10-17)11-4-6-13(16)7-5-11;1-14(2,3)9-11(8-13(16)17)10-4-6-12(15)7-5-10;1-11-5-7-12(8-6-11)13(16)15-10-9-14(2,3)4;1-13(2,3)11-14(15-9-10-16-14)12-7-5-4-6-8-12;1-13(2,3)7-8-14-12(16)11-5-9-15(4)10-6-11;1-13(2,3)9-10-14-12(15)11-7-5-4-6-8-11;1-11(2,3)9-12(4,13)10-5-7-14-8-6-10;1-9-5-6-10(8-13-9)11(14)7-12(2,3)4;1-8(2)7-11(13)9-3-5-10(12)6-4-9;1-8(2)5-11(4,14)10-6-12-9(3)13-7-10;1-9(2)7-8-12-11(13)10-5-3-4-6-10;1-7(2)5-6-10-9(11)8(3)4/h4-7,12H,8-10,17H2,1-3H3;4-7,11H,8-9H2,1-3H3,(H,16,17);11-12H,5-10H2,1-4H3,(H,15,16);4-8H,9-11H2,1-3H3;11H,5-10H2,1-4H3,(H,14,16);4-8H,9-10H2,1-3H3,(H,14,15);5-8H,9H2,1-4H3;5-6,8,11,14H,7H2,1-4H3;3-6,8,11,13H,7H2,1-2H3;6-8,14H,5H2,1-4H3;9-10H,3-8H2,1-2H3,(H,12,13);7-8H,5-6H2,1-4H3,(H,10,11)
InChIKeyZHKVZAKIZCJRRL-UHFFFAOYSA-N
XLogP34.67
TPSA359.84 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002489.09
LogP ≤ 534.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze 1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol?
The IUPAC name of 1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol (CID 162121214) is 1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol.
What is the SMILES notation for 1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol?
The canonical SMILES for 1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol is CC(C)(C)CC(C)(F)c1ccncc1.CC(C)(C)CC(CC(=O)CN)c1ccc(F)cc1.CC(C)(C)CC(CC(=O)O)c1ccc(F)cc1.CC(C)(C)CC1(c2ccccc2)OCCO1.CC(C)(C)CCNC(=O)c1ccccc1.CC(C)CC(O)c1ccc(Cl)cc1.CC(C)CCNC(=O)C(C)C.CC(C)CCNC(=O)C1CCCC1.CC1CCC(C(=O)NCCC(C)(C)C)CC1.CN1CCC(C(=O)NCCC(C)(C)C)CC1.Cc1ccc(C(O)CC(C)(C)C)cn1.Cc1ncc(C(C)(O)CC(C)C)cn1.
What is the InChIKey of 1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol?
The InChIKey is ZHKVZAKIZCJRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO.C14H19FO2.C14H27NO.C14H20O2.C13H26N2O.C13H19NO.C12H18FN.C12H19NO.C11H15ClO.C11H18N2O.C11H21NO.C9H19NO/c1-15(2,3)9-12(8-14(18)10-17)11-4-6-13(16)7-5-11;1-14(2,3)9-11(8-13(16)17)10-4-6-12(15)7-5-10;1-11-5-7-12(8-6-11)13(16)15-10-9-14(2,3)4;1-13(2,3)11-14(15-9-10-16-14)12-7-5-4-6-8-12;1-13(2,3)7-8-14-12(16)11-5-9-15(4)10-6-11;1-13(2,3)9-10-14-12(15)11-7-5-4-6-8-11;1-11(2,3)9-12(4,13)10-5-7-14-8-6-10;1-9-5-6-10(8-13-9)11(14)7-12(2,3)4;1-8(2)7-11(13)9-3-5-10(12)6-4-9;1-8(2)5-11(4,14)10-6-12-9(3)13-7-10;1-9(2)7-8-12-11(13)10-5-3-4-6-10;1-7(2)5-6-10-9(11)8(3)4/h4-7,12H,8-10,17H2,1-3H3;4-7,11H,8-9H2,1-3H3,(H,16,17);11-12H,5-10H2,1-4H3,(H,15,16);4-8H,9-11H2,1-3H3;11H,5-10H2,1-4H3,(H,14,16);4-8H,9-10H2,1-3H3,(H,14,15);5-8H,9H2,1-4H3;5-6,8,11,14H,7H2,1-4H3;3-6,8,11,13H,7H2,1-2H3;6-8,14H,5H2,1-4H3;9-10H,3-8H2,1-2H3,(H,12,13);7-8H,5-6H2,1-4H3,(H,10,11).
What are the key properties of 1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol?
1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol has a molecular weight of 2489.09 g/mol, XLogP of 34.67, 38 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(4-fluorophenyl)-6,6-dimethylheptan-2-one;1-(4-chlorophenyl)-3-methylbutan-1-ol;N-(3,3-dimethylbutyl)benzamide;N-(3,3-dimethylbutyl)-4-methylcyclohexane-1-carboxamide;N-(3,3-dimethylbutyl)-1-methylpiperidine-4-carboxamide;3,3-dimethyl-1-(6-methyl-3-pyridinyl)butan-1-ol;2-(2,2-dimethylpropyl)-2-phenyl-1,3-dioxolane;4-(2-fluoro-4,4-dimethylpentan-2-yl)pyridine;3-(4-fluorophenyl)-5,5-dimethylhexanoic acid;N-(3-methylbutyl)cyclopentanecarboxamide;2-methyl-N-(3-methylbutyl)propanamide;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol is sourced from PubChem (CID 162121214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).