5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid

C23H15ClF4N2O3 — CID 138678372

IUPAC5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid
SMILESO=C(O)c1cc(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc(F)c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H15ClF4N2O3/c24-13-4-1-11(2-5-13)15-9-16(15)21(31)30-14-7-17(22(32)33)20(18(25)8-14)12-3-6-19(29-10-12)23(26,27)28/h1-8,10,15-16H,9H2,(H,30,31)(H,32,33)/t15-,16+/m0/s1
InChIKeyIBSGFLPVLXLYBO-JKSUJKDBSA-N
MW478.83 g/mol
LogP6.00
Rot. Bonds5

About 5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid

5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid (PubChem CID 138678372) has the molecular formula C23H15ClF4N2O3 and a molecular weight of 478.83 g/mol. Its IUPAC name is 5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid
PubChem CID138678372
Molecular FormulaC23H15ClF4N2O3
Molecular Weight478.83 g/mol
Exact Mass478.07
IUPAC Name5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid
SMILESO=C(O)c1cc(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc(F)c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H15ClF4N2O3/c24-13-4-1-11(2-5-13)15-9-16(15)21(31)30-14-7-17(22(32)33)20(18(25)8-14)12-3-6-19(29-10-12)23(26,27)28/h1-8,10,15-16H,9H2,(H,30,31)(H,32,33)/t15-,16+/m0/s1
InChIKeyIBSGFLPVLXLYBO-JKSUJKDBSA-N
XLogP6.00
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.83
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid with MolForge

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Related Compounds

5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid
CID 138678330
methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate
CID 138713364
2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide
CID 138696248
trans-(1R,2R)-2-(4-chlorophenyl)-N-[4-(6-ethoxy-3-pyridinyl)-3-fluoro-5-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 138696531
trans-(1R,2R)-2-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 843468
methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoate
CID 138713624
6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 118008383
cis-(1S,2R)-2-(4-chlorophenyl)-N-pyrazin-2-ylcyclopropane-1-carboxamide
CID 40650433
cis-(1S,2R)-2-(4-chlorophenyl)-N-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide
CID 95760685
2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 138678356
cis-(1S,2R)-2-(3,5-dichlorophenyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 96564449
cis-(1S,2R)-N-[3-(carbamoylamino)phenyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 95979513

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid (CID 138678372) is 5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid is O=C(O)c1cc(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc(F)c1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid?
The InChIKey is IBSGFLPVLXLYBO-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H15ClF4N2O3/c24-13-4-1-11(2-5-13)15-9-16(15)21(31)30-14-7-17(22(32)33)20(18(25)8-14)12-3-6-19(29-10-12)23(26,27)28/h1-8,10,15-16H,9H2,(H,30,31)(H,32,33)/t15-,16+/m0/s1.
What are the key properties of 5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid?
5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid has a molecular weight of 478.83 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138678372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).