(3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide

C27H38F4N4O2 — CID 121345778

IUPAC(3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide
SMILESCc1ccc(NC(=O)C[C@H](CCCO)c2nnn(C3CC(CC(C)(C)C(C)C)C3)c2C(F)(F)F)c(F)c1
InChIInChI=1S/C27H38F4N4O2/c1-16(2)26(4,5)15-18-12-20(13-18)35-25(27(29,30)31)24(33-34-35)19(7-6-10-36)14-23(37)32-22-9-8-17(3)11-21(22)28/h8-9,11,16,18-20,36H,6-7,10,12-15H2,1-5H3,(H,32,37)/t18?,19-,20?/m0/s1
InChIKeyWRSZEYLJKHSYHX-GPJFCIFZSA-N
MW526.62 g/mol
LogP6.65
Rot. Bonds11

About (3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide

(3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide (PubChem CID 121345778) has the molecular formula C27H38F4N4O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is (3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide.

Molecular Properties

Compound Name(3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide
PubChem CID121345778
Molecular FormulaC27H38F4N4O2
Molecular Weight526.62 g/mol
Exact Mass526.29
IUPAC Name(3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide
SMILESCc1ccc(NC(=O)C[C@H](CCCO)c2nnn(C3CC(CC(C)(C)C(C)C)C3)c2C(F)(F)F)c(F)c1
InChIInChI=1S/C27H38F4N4O2/c1-16(2)26(4,5)15-18-12-20(13-18)35-25(27(29,30)31)24(33-34-35)19(7-6-10-36)14-23(37)32-22-9-8-17(3)11-21(22)28/h8-9,11,16,18-20,36H,6-7,10,12-15H2,1-5H3,(H,32,37)/t18?,19-,20?/m0/s1
InChIKeyWRSZEYLJKHSYHX-GPJFCIFZSA-N
XLogP6.65
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid
CID 121345771
(3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide
CID 121345405
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345980
2-(cyclopentylamino)-N-(2-fluoro-4-methylphenyl)acetamide
CID 60648408
(3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345936
2-(butan-2-ylamino)-N-(2-fluoro-4-methylphenyl)acetamide
CID 60646943
(4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid
CID 121345383
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345451
N-(2-fluoro-4-methylphenyl)propanamide
CID 60628124
(3R)-N-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 95119937
(4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid
CID 121345982
3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643855

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide?
The IUPAC name of (3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide (CID 121345778) is (3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide.
What is the SMILES notation for (3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide?
The canonical SMILES for (3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide is Cc1ccc(NC(=O)C[C@H](CCCO)c2nnn(C3CC(CC(C)(C)C(C)C)C3)c2C(F)(F)F)c(F)c1.
What is the InChIKey of (3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide?
The InChIKey is WRSZEYLJKHSYHX-GPJFCIFZSA-N. The full InChI is InChI=1S/C27H38F4N4O2/c1-16(2)26(4,5)15-18-12-20(13-18)35-25(27(29,30)31)24(33-34-35)19(7-6-10-36)14-23(37)32-22-9-8-17(3)11-21(22)28/h8-9,11,16,18-20,36H,6-7,10,12-15H2,1-5H3,(H,32,37)/t18?,19-,20?/m0/s1.
What are the key properties of (3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide?
(3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide has a molecular weight of 526.62 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-fluoro-4-methylphenyl)-6-hydroxy-3-[5-(trifluoromethyl)-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanamide is sourced from PubChem (CID 121345778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).