2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide

C27H26F4N4O2 — CID 154004178

IUPAC2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide
SMILESCC(O)C(F)(F)c1ccc(CC(=O)Nc2ccc3c(c2)nnn3CC(C)(C)c2cc(F)ccc2F)cc1
InChIInChI=1S/C27H26F4N4O2/c1-16(36)27(30,31)18-6-4-17(5-7-18)12-25(37)32-20-9-11-24-23(14-20)33-34-35(24)15-26(2,3)21-13-19(28)8-10-22(21)29/h4-11,13-14,16,36H,12,15H2,1-3H3,(H,32,37)
InChIKeyOTLBRWVETALIBS-UHFFFAOYSA-N
MW514.52 g/mol
LogP5.34
Rot. Bonds8

About 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide

2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide (PubChem CID 154004178) has the molecular formula C27H26F4N4O2 and a molecular weight of 514.52 g/mol. Its IUPAC name is 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide
PubChem CID154004178
Molecular FormulaC27H26F4N4O2
Molecular Weight514.52 g/mol
Exact Mass514.20
IUPAC Name2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide
SMILESCC(O)C(F)(F)c1ccc(CC(=O)Nc2ccc3c(c2)nnn3CC(C)(C)c2cc(F)ccc2F)cc1
InChIInChI=1S/C27H26F4N4O2/c1-16(36)27(30,31)18-6-4-17(5-7-18)12-25(37)32-20-9-11-24-23(14-20)33-34-35(24)15-26(2,3)21-13-19(28)8-10-22(21)29/h4-11,13-14,16,36H,12,15H2,1-3H3,(H,32,37)
InChIKeyOTLBRWVETALIBS-UHFFFAOYSA-N
XLogP5.34
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 134308292
N-[4-[2-(3-chloro-6-methoxy-2-pyridinyl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide
CID 126720334
2-(4-fluorophenyl)-N-(1-methylbenzimidazol-5-yl)acetamide
CID 110728531
(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 158915950
N-(2,3-dimethylquinoxalin-6-yl)-2-(4-fluorophenyl)acetamide
CID 110723812
4-[[2-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]acetyl]amino]-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 135306711
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide
CID 137358879
2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide
CID 146440999
N-(2-propan-2-yl-1,3-benzoxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 46416382
N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 126720320
N-[4-[3-[1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide
CID 146440995
N-[4-[3-[(1R)-1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide
CID 126529122

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide?
The IUPAC name of 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide (CID 154004178) is 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide.
What is the SMILES notation for 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide?
The canonical SMILES for 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide is CC(O)C(F)(F)c1ccc(CC(=O)Nc2ccc3c(c2)nnn3CC(C)(C)c2cc(F)ccc2F)cc1.
What is the InChIKey of 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide?
The InChIKey is OTLBRWVETALIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O2/c1-16(36)27(30,31)18-6-4-17(5-7-18)12-25(37)32-20-9-11-24-23(14-20)33-34-35(24)15-26(2,3)21-13-19(28)8-10-22(21)29/h4-11,13-14,16,36H,12,15H2,1-3H3,(H,32,37).
What are the key properties of 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide?
2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide has a molecular weight of 514.52 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[1-[2-(2,5-difluorophenyl)-2-methylpropyl]benzotriazol-5-yl]acetamide is sourced from PubChem (CID 154004178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).