3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

C32H32F5N3O7S — CID 23526686

IUPAC3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C32H32F5N3O7S/c1-48(45,46)27-17-24(13-16-26(27)47-32(35,36)37)39-30(44)40(25-14-11-22(12-15-25)21-5-3-2-4-6-21)18-20-7-9-23(10-8-20)28(41)38-19-31(33,34)29(42)43/h7-17,21H,2-6,18-19H2,1H3,(H,38,41)(H,39,44)(H,42,43)
InChIKeyUODSIXIOTRQVFY-UHFFFAOYSA-N
MW697.68 g/mol
LogP6.72
Rot. Bonds11

About 3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 23526686) has the molecular formula C32H32F5N3O7S and a molecular weight of 697.68 g/mol. Its IUPAC name is 3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
PubChem CID23526686
Molecular FormulaC32H32F5N3O7S
Molecular Weight697.68 g/mol
Exact Mass697.19
IUPAC Name3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C32H32F5N3O7S/c1-48(45,46)27-17-24(13-16-26(27)47-32(35,36)37)39-30(44)40(25-14-11-22(12-15-25)21-5-3-2-4-6-21)18-20-7-9-23(10-8-20)28(41)38-19-31(33,34)29(42)43/h7-17,21H,2-6,18-19H2,1H3,(H,38,41)(H,39,44)(H,42,43)
InChIKeyUODSIXIOTRQVFY-UHFFFAOYSA-N
XLogP6.72
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.68
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid with MolForge

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Related Compounds

(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062563
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526604
3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526685
3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526609
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 23396033
4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549980
3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 18347014
(2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062534
4-[[4-cyclohexyl-N-[[2-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide
CID 173338096
4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550013
(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 162541288
(2R)-3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67765625

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (CID 23526686) is 3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is CS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)ccc1OC(F)(F)F.
What is the InChIKey of 3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The InChIKey is UODSIXIOTRQVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F5N3O7S/c1-48(45,46)27-17-24(13-16-26(27)47-32(35,36)37)39-30(44)40(25-14-11-22(12-15-25)21-5-3-2-4-6-21)18-20-7-9-23(10-8-20)28(41)38-19-31(33,34)29(42)43/h7-17,21H,2-6,18-19H2,1H3,(H,38,41)(H,39,44)(H,42,43).
What are the key properties of 3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 697.68 g/mol, XLogP of 6.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 23526686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).