2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid

C25H19F5N2O4 — CID 138678356

IUPAC2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESCC(F)(F)c1ccc(-c2ccc(NC(=O)C3CC3c3ccccc3OC(F)(F)F)cc2C(=O)O)cn1
InChIInChI=1S/C25H19F5N2O4/c1-24(26,27)21-9-6-13(12-31-21)15-8-7-14(10-19(15)23(34)35)32-22(33)18-11-17(18)16-4-2-3-5-20(16)36-25(28,29)30/h2-10,12,17-18H,11H2,1H3,(H,32,33)(H,34,35)
InChIKeyIXYQOQIZFZDEBM-UHFFFAOYSA-N
MW506.43 g/mol
LogP6.20
Rot. Bonds7

About 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid

2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 138678356) has the molecular formula C25H19F5N2O4 and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
PubChem CID138678356
Molecular FormulaC25H19F5N2O4
Molecular Weight506.43 g/mol
Exact Mass506.13
IUPAC Name2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESCC(F)(F)c1ccc(-c2ccc(NC(=O)C3CC3c3ccccc3OC(F)(F)F)cc2C(=O)O)cn1
InChIInChI=1S/C25H19F5N2O4/c1-24(26,27)21-9-6-13(12-31-21)15-8-7-14(10-19(15)23(34)35)32-22(33)18-11-17(18)16-4-2-3-5-20(16)36-25(28,29)30/h2-10,12,17-18H,11H2,1H3,(H,32,33)(H,34,35)
InChIKeyIXYQOQIZFZDEBM-UHFFFAOYSA-N
XLogP6.20
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid with MolForge

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Related Compounds

trans-(1R,2R)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 138696752
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
trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 97260176
cis-(1S,2R)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 97260175
cis-(1R,2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 95775915
cis-(1R,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 97260178
(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid
CID 119193778
(2S)-4-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid
CID 119362041
N-[2-(ethylaminomethyl)phenyl]-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 119438897
2-methoxy-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 134620786
3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 124686690

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid (CID 138678356) is 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid is CC(F)(F)c1ccc(-c2ccc(NC(=O)C3CC3c3ccccc3OC(F)(F)F)cc2C(=O)O)cn1.
What is the InChIKey of 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is IXYQOQIZFZDEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N2O4/c1-24(26,27)21-9-6-13(12-31-21)15-8-7-14(10-19(15)23(34)35)32-22(33)18-11-17(18)16-4-2-3-5-20(16)36-25(28,29)30/h2-10,12,17-18H,11H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 506.43 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-5-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 138678356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).