2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid

C29H31F3N2O3S — CID 10325109

IUPAC2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
SMILESCCCCCCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1cccc(Sc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C29H31F3N2O3S/c1-2-3-4-5-6-18-34(28(37)33-23-14-12-22(13-15-23)29(30,31)32)24-8-7-9-26(20-24)38-25-16-10-21(11-17-25)19-27(35)36/h7-17,20H,2-6,18-19H2,1H3,(H,33,37)(H,35,36)
InChIKeyCPMSNBAAGIDRFL-UHFFFAOYSA-N
MW544.64 g/mol
LogP8.49
Rot. Bonds12

About 2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid

2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid (PubChem CID 10325109) has the molecular formula C29H31F3N2O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is 2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
PubChem CID10325109
Molecular FormulaC29H31F3N2O3S
Molecular Weight544.64 g/mol
Exact Mass544.20
IUPAC Name2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
SMILESCCCCCCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1cccc(Sc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C29H31F3N2O3S/c1-2-3-4-5-6-18-34(28(37)33-23-14-12-22(13-15-23)29(30,31)32)24-8-7-9-26(20-24)38-25-16-10-21(11-17-25)19-27(35)36/h7-17,20H,2-6,18-19H2,1H3,(H,33,37)(H,35,36)
InChIKeyCPMSNBAAGIDRFL-UHFFFAOYSA-N
XLogP8.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid (CID 10325109) is 2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid is CCCCCCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1cccc(Sc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
The InChIKey is CPMSNBAAGIDRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O3S/c1-2-3-4-5-6-18-34(28(37)33-23-14-12-22(13-15-23)29(30,31)32)24-8-7-9-26(20-24)38-25-16-10-21(11-17-25)19-27(35)36/h7-17,20H,2-6,18-19H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid has a molecular weight of 544.64 g/mol, XLogP of 8.49, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 10325109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).