4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid

C28H27F3N2O3S — CID 67483126

IUPAC4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C28H27F3N2O3S/c29-28(30,31)37-25-16-12-23(13-17-25)32-27(36)33(18-19-6-8-22(9-7-19)26(34)35)24-14-10-21(11-15-24)20-4-2-1-3-5-20/h6-17,20H,1-5,18H2,(H,32,36)(H,34,35)
InChIKeySRHHOBCRRCIHTN-UHFFFAOYSA-N
MW528.60 g/mol
LogP8.28
Rot. Bonds7

About 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid

4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid (PubChem CID 67483126) has the molecular formula C28H27F3N2O3S and a molecular weight of 528.60 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid
PubChem CID67483126
Molecular FormulaC28H27F3N2O3S
Molecular Weight528.60 g/mol
Exact Mass528.17
IUPAC Name4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C28H27F3N2O3S/c29-28(30,31)37-25-16-12-23(13-17-25)32-27(36)33(18-19-6-8-22(9-7-19)26(34)35)24-14-10-21(11-15-24)20-4-2-1-3-5-20/h6-17,20H,1-5,18H2,(H,32,36)(H,34,35)
InChIKeySRHHOBCRRCIHTN-UHFFFAOYSA-N
XLogP8.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid?
The IUPAC name of 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid (CID 67483126) is 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid is O=C(O)c1ccc(CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid?
The InChIKey is SRHHOBCRRCIHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3S/c29-28(30,31)37-25-16-12-23(13-17-25)32-27(36)33(18-19-6-8-22(9-7-19)26(34)35)24-14-10-21(11-15-24)20-4-2-1-3-5-20/h6-17,20H,1-5,18H2,(H,32,36)(H,34,35).
What are the key properties of 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid?
4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid has a molecular weight of 528.60 g/mol, XLogP of 8.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid is sourced from PubChem (CID 67483126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).