3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide

C35H34F3NO2 — CID 141116067

IUPAC3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(-c2ccc(F)c(F)c2)c(COc2ccc(-c3ccccc3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C35H34F3NO2/c1-22(2)39-35(40)25-12-15-28(24-13-17-32(36)34(38)19-24)26(18-25)21-41-27-14-16-31(33(37)20-27)30-11-7-6-10-29(30)23-8-4-3-5-9-23/h6-7,10-20,22-23H,3-5,8-9,21H2,1-2H3,(H,39,40)
InChIKeyAMEXWWUUZJHLIZ-UHFFFAOYSA-N
MW557.66 g/mol
LogP9.20
Rot. Bonds8

About 3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide

3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide (PubChem CID 141116067) has the molecular formula C35H34F3NO2 and a molecular weight of 557.66 g/mol. Its IUPAC name is 3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide
PubChem CID141116067
Molecular FormulaC35H34F3NO2
Molecular Weight557.66 g/mol
Exact Mass557.25
IUPAC Name3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(-c2ccc(F)c(F)c2)c(COc2ccc(-c3ccccc3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C35H34F3NO2/c1-22(2)39-35(40)25-12-15-28(24-13-17-32(36)34(38)19-24)26(18-25)21-41-27-14-16-31(33(37)20-27)30-11-7-6-10-29(30)23-8-4-3-5-9-23/h6-7,10-20,22-23H,3-5,8-9,21H2,1-2H3,(H,39,40)
InChIKeyAMEXWWUUZJHLIZ-UHFFFAOYSA-N
XLogP9.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

YAP/TAZ inhibitor-3
CID 155214091
(2r)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50925432
(2s)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50994601
3-[4-(3,5-Difluorophenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10368531
3-[4-[(2,5-Dimethylphenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11562422
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11620429
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 11752564
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(2-methylphenoxy)methyl]phenyl}propanoic acid
CID 23016737
3-(2-((3-Methyl-1-(4-fluorophenyl)butyl)carbamoyl)-4-phenoxymethylphenyl)propanoic acid
CID 23016797
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(3-fluorophenoxy)methyl]phenyl}propanoic acid
CID 23016850
3-[2-({[1-(3,4-Dimethoxyphenyl)-3-methylbutyl]amino}-carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016858
3-[4-[(3,4-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016869

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide (CID 141116067) is 3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(-c2ccc(F)c(F)c2)c(COc2ccc(-c3ccccc3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide?
The InChIKey is AMEXWWUUZJHLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3NO2/c1-22(2)39-35(40)25-12-15-28(24-13-17-32(36)34(38)19-24)26(18-25)21-41-27-14-16-31(33(37)20-27)30-11-7-6-10-29(30)23-8-4-3-5-9-23/h6-7,10-20,22-23H,3-5,8-9,21H2,1-2H3,(H,39,40).
What are the key properties of 3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide?
3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide has a molecular weight of 557.66 g/mol, XLogP of 9.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyclohexylphenyl)-3-fluorophenoxy]methyl]-4-(3,4-difluorophenyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 141116067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).