2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene

C114H168F5N9O3 — CID 158274045

IUPAC2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene
SMILESCC(C)(C)C1CCCC(C(F)(F)F)C1.CC(C)(C)C1CCCN(c2ncccn2)C1.CC(C)(C)CC1=CCc2ccccc21.CC(C)(C)Cc1ccc(-n2cnnn2)cc1.CC(C)(C)Cc1ccc(F)cc1.CC(COCc1ccccc1)C(C)(C)C.CC(OCc1ccccc1)C(C)(C)C.CC(n1cnc2ccccc21)C(C)(C)C.COc1ccc(CCC(C)(C)C)cc1F
InChIInChI=1S/C14H22O.C14H18.C13H19FO.C13H21N3.C13H18N2.C13H20O.C12H16N4.C11H19F3.C11H15F/c1-12(14(2,3)4)10-15-11-13-8-6-5-7-9-13;1-14(2,3)10-12-9-8-11-6-4-5-7-13(11)12;1-13(2,3)8-7-10-5-6-12(15-4)11(14)9-10;1-13(2,3)11-6-4-9-16(10-11)12-14-7-5-8-15-12;1-10(13(2,3)4)15-9-14-11-7-5-6-8-12(11)15;1-11(13(2,3)4)14-10-12-8-6-5-7-9-12;1-12(2,3)8-10-4-6-11(7-5-10)16-9-13-14-15-16;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-11(2,3)8-9-4-6-10(12)7-5-9/h5-9,12H,10-11H2,1-4H3;4-7,9H,8,10H2,1-3H3;5-6,9H,7-8H2,1-4H3;5,7-8,11H,4,6,9-10H2,1-3H3;5-10H,1-4H3;5-9,11H,10H2,1-4H3;4-7,9H,8H2,1-3H3;8-9H,4-7H2,1-3H3;4-7H,8H2,1-3H3
InChIKeyGJJUAMZDHXTLMF-UHFFFAOYSA-N
MW1807.65 g/mol
LogP31.85
Rot. Bonds16

About 2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene

2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene (PubChem CID 158274045) has the molecular formula C114H168F5N9O3 and a molecular weight of 1807.65 g/mol. Its IUPAC name is 2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene.

Molecular Properties

Compound Name2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene
PubChem CID158274045
Molecular FormulaC114H168F5N9O3
Molecular Weight1807.65 g/mol
Exact Mass1806.32
IUPAC Name2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene
SMILESCC(C)(C)C1CCCC(C(F)(F)F)C1.CC(C)(C)C1CCCN(c2ncccn2)C1.CC(C)(C)CC1=CCc2ccccc21.CC(C)(C)Cc1ccc(-n2cnnn2)cc1.CC(C)(C)Cc1ccc(F)cc1.CC(COCc1ccccc1)C(C)(C)C.CC(OCc1ccccc1)C(C)(C)C.CC(n1cnc2ccccc21)C(C)(C)C.COc1ccc(CCC(C)(C)C)cc1F
InChIInChI=1S/C14H22O.C14H18.C13H19FO.C13H21N3.C13H18N2.C13H20O.C12H16N4.C11H19F3.C11H15F/c1-12(14(2,3)4)10-15-11-13-8-6-5-7-9-13;1-14(2,3)10-12-9-8-11-6-4-5-7-13(11)12;1-13(2,3)8-7-10-5-6-12(15-4)11(14)9-10;1-13(2,3)11-6-4-9-16(10-11)12-14-7-5-8-15-12;1-10(13(2,3)4)15-9-14-11-7-5-6-8-12(11)15;1-11(13(2,3)4)14-10-12-8-6-5-7-9-12;1-12(2,3)8-10-4-6-11(7-5-10)16-9-13-14-15-16;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-11(2,3)8-9-4-6-10(12)7-5-9/h5-9,12H,10-11H2,1-4H3;4-7,9H,8,10H2,1-3H3;5-6,9H,7-8H2,1-4H3;5,7-8,11H,4,6,9-10H2,1-3H3;5-10H,1-4H3;5-9,11H,10H2,1-4H3;4-7,9H,8H2,1-3H3;8-9H,4-7H2,1-3H3;4-7H,8H2,1-3H3
InChIKeyGJJUAMZDHXTLMF-UHFFFAOYSA-N
XLogP31.85
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001807.65
LogP ≤ 531.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene with MolForge

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Related Compounds

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9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one
CID 117759146
5-[3-[4-Amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine
CID 123310586
6-[2-(Methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine
CID 142449953
3-(2,2-Difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole
CID 142449969
1-(2,2-Difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine
CID 142449978
3-(2,2-Difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine
CID 142449994
8-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-2-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 156473235
8-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-2-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 156473275
8-[1-(difluoromethyl)pyrazol-4-yl]-N-[[4,5-difluoro-1-(propoxymethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 156481968
8-(2,2-difluorocyclopropyl)-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-N-[[1-(propoxymethyl)benzimidazol-2-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 156481982
Benzyl 4-[8-(2,2-difluorocyclopropyl)-4-[[4,5-difluoro-1-(propoxymethyl)benzimidazol-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazine-1-carboxylate
CID 156482015

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene?
The IUPAC name of 2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene (CID 158274045) is 2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene.
What is the SMILES notation for 2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene?
The canonical SMILES for 2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene is CC(C)(C)C1CCCC(C(F)(F)F)C1.CC(C)(C)C1CCCN(c2ncccn2)C1.CC(C)(C)CC1=CCc2ccccc21.CC(C)(C)Cc1ccc(-n2cnnn2)cc1.CC(C)(C)Cc1ccc(F)cc1.CC(COCc1ccccc1)C(C)(C)C.CC(OCc1ccccc1)C(C)(C)C.CC(n1cnc2ccccc21)C(C)(C)C.COc1ccc(CCC(C)(C)C)cc1F.
What is the InChIKey of 2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene?
The InChIKey is GJJUAMZDHXTLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C14H18.C13H19FO.C13H21N3.C13H18N2.C13H20O.C12H16N4.C11H19F3.C11H15F/c1-12(14(2,3)4)10-15-11-13-8-6-5-7-9-13;1-14(2,3)10-12-9-8-11-6-4-5-7-13(11)12;1-13(2,3)8-7-10-5-6-12(15-4)11(14)9-10;1-13(2,3)11-6-4-9-16(10-11)12-14-7-5-8-15-12;1-10(13(2,3)4)15-9-14-11-7-5-6-8-12(11)15;1-11(13(2,3)4)14-10-12-8-6-5-7-9-12;1-12(2,3)8-10-4-6-11(7-5-10)16-9-13-14-15-16;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-11(2,3)8-9-4-6-10(12)7-5-9/h5-9,12H,10-11H2,1-4H3;4-7,9H,8,10H2,1-3H3;5-6,9H,7-8H2,1-4H3;5,7-8,11H,4,6,9-10H2,1-3H3;5-10H,1-4H3;5-9,11H,10H2,1-4H3;4-7,9H,8H2,1-3H3;8-9H,4-7H2,1-3H3;4-7H,8H2,1-3H3.
What are the key properties of 2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene?
2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene has a molecular weight of 1807.65 g/mol, XLogP of 31.85, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylpiperidin-1-yl)pyrimidine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-(3,3-dimethylbutan-2-yl)benzimidazole;3,3-dimethylbutan-2-yloxymethylbenzene;4-(3,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-1H-indene;1-[4-(2,2-dimethylpropyl)phenyl]tetrazole;2,3,3-trimethylbutoxymethylbenzene is sourced from PubChem (CID 158274045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).