4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid

C29H29F4N3O7S — CID 163395026

IUPAC4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2)cc1C(=O)N[C@H]1[C@@H](C(=O)N[C@@H]2CCCN(S(=O)(=O)C(F)(F)F)C2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C29H29F4N3O7S/c1-43-23-13-22(30)20(15-4-6-16(7-5-15)28(39)40)12-21(23)26(37)35-25-18-9-8-17(11-18)24(25)27(38)34-19-3-2-10-36(14-19)44(41,42)29(31,32)33/h4-9,12-13,17-19,24-25H,2-3,10-11,14H2,1H3,(H,34,38)(H,35,37)(H,39,40)/t17-,18+,19-,24+,25-/m1/s1
InChIKeySMNFIJIABZOKFT-XBJFUPPCSA-N
MW639.62 g/mol
LogP3.55
Rot. Bonds8

About 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid

4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid (PubChem CID 163395026) has the molecular formula C29H29F4N3O7S and a molecular weight of 639.62 g/mol. Its IUPAC name is 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid
PubChem CID163395026
Molecular FormulaC29H29F4N3O7S
Molecular Weight639.62 g/mol
Exact Mass639.17
IUPAC Name4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2)cc1C(=O)N[C@H]1[C@@H](C(=O)N[C@@H]2CCCN(S(=O)(=O)C(F)(F)F)C2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C29H29F4N3O7S/c1-43-23-13-22(30)20(15-4-6-16(7-5-15)28(39)40)12-21(23)26(37)35-25-18-9-8-17(11-18)24(25)27(38)34-19-3-2-10-36(14-19)44(41,42)29(31,32)33/h4-9,12-13,17-19,24-25H,2-3,10-11,14H2,1H3,(H,34,38)(H,35,37)(H,39,40)/t17-,18+,19-,24+,25-/m1/s1
InChIKeySMNFIJIABZOKFT-XBJFUPPCSA-N
XLogP3.55
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.62
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid
CID 167398327
(1S,2S,3R,4R)-3-[[5-(4-carbamoylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 163395528
5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid
CID 167398374
5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid
CID 167398408
(1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167398392
tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate
CID 167110856
benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 167111122
tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate
CID 167398174
2-[4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenoxy]-2-methylpropanoic acid
CID 163395727
(1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 163396070
4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid
CID 167110590
4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid
CID 167397995

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid (CID 163395026) is 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2)cc1C(=O)N[C@H]1[C@@H](C(=O)N[C@@H]2CCCN(S(=O)(=O)C(F)(F)F)C2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid?
The InChIKey is SMNFIJIABZOKFT-XBJFUPPCSA-N. The full InChI is InChI=1S/C29H29F4N3O7S/c1-43-23-13-22(30)20(15-4-6-16(7-5-15)28(39)40)12-21(23)26(37)35-25-18-9-8-17(11-18)24(25)27(38)34-19-3-2-10-36(14-19)44(41,42)29(31,32)33/h4-9,12-13,17-19,24-25H,2-3,10-11,14H2,1H3,(H,34,38)(H,35,37)(H,39,40)/t17-,18+,19-,24+,25-/m1/s1.
What are the key properties of 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid?
4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid has a molecular weight of 639.62 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 163395026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).