benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid

C33H25F7N2O6 — CID 160930637

IUPACbenzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESCCC(F)(F)c1ccc(-c2c(F)cc(NC(=O)C3(c4ccc(OC(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1.O=C(O)c1ccccc1
InChIInChI=1S/C26H19F7N2O4.C7H6O2/c1-2-25(29,30)20-6-3-13(12-34-20)21-16(22(36)37)9-14(10-19(21)28)35-23(38)24(7-8-24)17-5-4-15(11-18(17)27)39-26(31,32)33;8-7(9)6-4-2-1-3-5-6/h3-6,9-12H,2,7-8H2,1H3,(H,35,38)(H,36,37);1-5H,(H,8,9)
InChIKeySTFHGMPHAQEGFC-UHFFFAOYSA-N
MW678.56 g/mol
LogP8.18
Rot. Bonds9

About benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid

benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 160930637) has the molecular formula C33H25F7N2O6 and a molecular weight of 678.56 g/mol. Its IUPAC name is benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Namebenzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
PubChem CID160930637
Molecular FormulaC33H25F7N2O6
Molecular Weight678.56 g/mol
Exact Mass678.16
IUPAC Namebenzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESCCC(F)(F)c1ccc(-c2c(F)cc(NC(=O)C3(c4ccc(OC(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1.O=C(O)c1ccccc1
InChIInChI=1S/C26H19F7N2O4.C7H6O2/c1-2-25(29,30)20-6-3-13(12-34-20)21-16(22(36)37)9-14(10-19(21)28)35-23(38)24(7-8-24)17-5-4-15(11-18(17)27)39-26(31,32)33;8-7(9)6-4-2-1-3-5-6/h3-6,9-12H,2,7-8H2,1H3,(H,35,38)(H,36,37);1-5H,(H,8,9)
InChIKeySTFHGMPHAQEGFC-UHFFFAOYSA-N
XLogP8.18
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.56
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135175626
ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 166919263
2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135150679
methyl 2-(1-ethylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175717
methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate
CID 135176320
ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate
CID 167343175
5-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]benzoic acid
CID 138678372
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate
CID 135175788
5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid
CID 138678330
N-[2-fluoro-3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 161322658
2-(4-ethylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 4303527

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid (CID 160930637) is benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid is CCC(F)(F)c1ccc(-c2c(F)cc(NC(=O)C3(c4ccc(OC(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is STFHGMPHAQEGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F7N2O4.C7H6O2/c1-2-25(29,30)20-6-3-13(12-34-20)21-16(22(36)37)9-14(10-19(21)28)35-23(38)24(7-8-24)17-5-4-15(11-18(17)27)39-26(31,32)33;8-7(9)6-4-2-1-3-5-6/h3-6,9-12H,2,7-8H2,1H3,(H,35,38)(H,36,37);1-5H,(H,8,9).
What are the key properties of benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 678.56 g/mol, XLogP of 8.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 160930637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).