1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid

C87H92BrF6IN16O7 — CID 157268646

IUPAC1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESBrCCCI.Cc1ccccc1C1CCCN(N)C1=O.Cc1cn(-c2ccc(/C=C/C(=O)NN3CCCC(c4ccccc4C)C3=O)nc2C)cn1.Cc1cn(-c2ccc(/C=C/C(=O)O)nc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)nc2C)cn1.O=C(O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C25H23F3N6.C25H27N5O2.C13H13N3O2.C12H16N2O.C9H7F3O2.C3H6BrI/c1-16-14-33(15-29-16)22-11-9-18(30-17(22)2)10-12-23-31-24-20(7-5-13-34(24)32-23)19-6-3-4-8-21(19)25(26,27)28;1-17-7-4-5-8-21(17)22-9-6-14-30(25(22)32)28-24(31)13-11-20-10-12-23(19(3)27-20)29-15-18(2)26-16-29;1-9-7-16(8-14-9)12-5-3-11(15-10(12)2)4-6-13(17)18;1-9-5-2-3-6-10(9)11-7-4-8-14(13)12(11)15;10-9(11,12)7-4-2-1-3-6(7)5-8(13)14;4-2-1-3-5/h3-4,6,8-12,14-15,20H,5,7,13H2,1-2H3;4-5,7-8,10-13,15-16,22H,6,9,14H2,1-3H3,(H,28,31);3-8H,1-2H3,(H,17,18);2-3,5-6,11H,4,7-8,13H2,1H3;1-4H,5H2,(H,13,14);1-3H2/b12-10+;13-11+;6-4+;;;
InChIKeyAYGYFMRAJIRJRX-LTNPCPSUSA-N
MW1794.59 g/mol
LogP17.33
Rot. Bonds17

About 1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid

1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 157268646) has the molecular formula C87H92BrF6IN16O7 and a molecular weight of 1794.59 g/mol. Its IUPAC name is 1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid
PubChem CID157268646
Molecular FormulaC87H92BrF6IN16O7
Molecular Weight1794.59 g/mol
Exact Mass1792.55
IUPAC Name1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESBrCCCI.Cc1ccccc1C1CCCN(N)C1=O.Cc1cn(-c2ccc(/C=C/C(=O)NN3CCCC(c4ccccc4C)C3=O)nc2C)cn1.Cc1cn(-c2ccc(/C=C/C(=O)O)nc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)nc2C)cn1.O=C(O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C25H23F3N6.C25H27N5O2.C13H13N3O2.C12H16N2O.C9H7F3O2.C3H6BrI/c1-16-14-33(15-29-16)22-11-9-18(30-17(22)2)10-12-23-31-24-20(7-5-13-34(24)32-23)19-6-3-4-8-21(19)25(26,27)28;1-17-7-4-5-8-21(17)22-9-6-14-30(25(22)32)28-24(31)13-11-20-10-12-23(19(3)27-20)29-15-18(2)26-16-29;1-9-7-16(8-14-9)12-5-3-11(15-10(12)2)4-6-13(17)18;1-9-5-2-3-6-10(9)11-7-4-8-14(13)12(11)15;10-9(11,12)7-4-2-1-3-6(7)5-8(13)14;4-2-1-3-5/h3-4,6,8-12,14-15,20H,5,7,13H2,1-2H3;4-5,7-8,10-13,15-16,22H,6,9,14H2,1-3H3,(H,28,31);3-8H,1-2H3,(H,17,18);2-3,5-6,11H,4,7-8,13H2,1H3;1-4H,5H2,(H,13,14);1-3H2/b12-10+;13-11+;6-4+;;;
InChIKeyAYGYFMRAJIRJRX-LTNPCPSUSA-N
XLogP17.33
TPSA293.18 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001794.59
LogP ≤ 517.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid with MolForge

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Related Compounds

2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid
CID 157154000
2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide
CID 158354456
3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 158972204
4-[[3-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-bromo-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl 1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine;hydrochloride
CID 159154264
bis(4-(bromomethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);4-(bromomethyl)-3-(trifluoromethyl)benzoic acid;6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-3-amine;N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-4-propyl-3-(trifluoromethyl)benzamide
CID 159960290
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);methane;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 161335994

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid (CID 157268646) is 1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid is BrCCCI.Cc1ccccc1C1CCCN(N)C1=O.Cc1cn(-c2ccc(/C=C/C(=O)NN3CCCC(c4ccccc4C)C3=O)nc2C)cn1.Cc1cn(-c2ccc(/C=C/C(=O)O)nc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)nc2C)cn1.O=C(O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is AYGYFMRAJIRJRX-LTNPCPSUSA-N. The full InChI is InChI=1S/C25H23F3N6.C25H27N5O2.C13H13N3O2.C12H16N2O.C9H7F3O2.C3H6BrI/c1-16-14-33(15-29-16)22-11-9-18(30-17(22)2)10-12-23-31-24-20(7-5-13-34(24)32-23)19-6-3-4-8-21(19)25(26,27)28;1-17-7-4-5-8-21(17)22-9-6-14-30(25(22)32)28-24(31)13-11-20-10-12-23(19(3)27-20)29-15-18(2)26-16-29;1-9-7-16(8-14-9)12-5-3-11(15-10(12)2)4-6-13(17)18;1-9-5-2-3-6-10(9)11-7-4-8-14(13)12(11)15;10-9(11,12)7-4-2-1-3-6(7)5-8(13)14;4-2-1-3-5/h3-4,6,8-12,14-15,20H,5,7,13H2,1-2H3;4-5,7-8,10-13,15-16,22H,6,9,14H2,1-3H3,(H,28,31);3-8H,1-2H3,(H,17,18);2-3,5-6,11H,4,7-8,13H2,1H3;1-4H,5H2,(H,13,14);1-3H2/b12-10+;13-11+;6-4+;;;.
What are the key properties of 1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid?
1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 1794.59 g/mol, XLogP of 17.33, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 157268646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).