4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid

C26H22Cl2FNO6 — CID 148697603

IUPAC4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
SMILESCOc1cc(CF)cc(C)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)O)cc2Cl)C(=O)O)cc1
InChIInChI=1S/C26H22Cl2FNO6/c1-13-7-15(12-29)9-21(36-2)22(13)16-5-3-14(4-6-16)8-20(26(34)35)30-24(31)23-18(27)10-17(25(32)33)11-19(23)28/h3-7,9-11,20H,8,12H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)/t20-/m0/s1
InChIKeyNUSRCGFQADSVJH-FQEVSTJZSA-N
MW534.37 g/mol
LogP5.57
Rot. Bonds9

About 4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid

4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid (PubChem CID 148697603) has the molecular formula C26H22Cl2FNO6 and a molecular weight of 534.37 g/mol. Its IUPAC name is 4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
PubChem CID148697603
Molecular FormulaC26H22Cl2FNO6
Molecular Weight534.37 g/mol
Exact Mass533.08
IUPAC Name4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
SMILESCOc1cc(CF)cc(C)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)O)cc2Cl)C(=O)O)cc1
InChIInChI=1S/C26H22Cl2FNO6/c1-13-7-15(12-29)9-21(36-2)22(13)16-5-3-14(4-6-16)8-20(26(34)35)30-24(31)23-18(27)10-17(25(32)33)11-19(23)28/h3-7,9-11,20H,8,12H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)/t20-/m0/s1
InChIKeyNUSRCGFQADSVJH-FQEVSTJZSA-N
XLogP5.57
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.37
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic 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 4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?
The IUPAC name of 4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid (CID 148697603) is 4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid is COc1cc(CF)cc(C)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)O)cc2Cl)C(=O)O)cc1.
What is the InChIKey of 4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?
The InChIKey is NUSRCGFQADSVJH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22Cl2FNO6/c1-13-7-15(12-29)9-21(36-2)22(13)16-5-3-14(4-6-16)8-20(26(34)35)30-24(31)23-18(27)10-17(25(32)33)11-19(23)28/h3-7,9-11,20H,8,12H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)/t20-/m0/s1.
What are the key properties of 4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?
4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid has a molecular weight of 534.37 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-carboxy-2-[4-[4-(fluoromethyl)-2-methoxy-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 148697603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).