4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid

C24H15F5N2O5 — CID 16678937

IUPAC4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)cc1
InChIInChI=1S/C24H15F5N2O5/c25-23(26,27)15-6-8-18(30-19(15)12-1-3-13(4-2-12)20(32)33)31-21(34)22(9-10-22)14-5-7-16-17(11-14)36-24(28,29)35-16/h1-8,11H,9-10H2,(H,32,33)(H,30,31,34)
InChIKeyBAMDAQLONLVAOG-UHFFFAOYSA-N
MW506.38 g/mol
LogP5.46
Rot. Bonds5

About 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid

4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid (PubChem CID 16678937) has the molecular formula C24H15F5N2O5 and a molecular weight of 506.38 g/mol. Its IUPAC name is 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid
PubChem CID16678937
Molecular FormulaC24H15F5N2O5
Molecular Weight506.38 g/mol
Exact Mass506.09
IUPAC Name4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)cc1
InChIInChI=1S/C24H15F5N2O5/c25-23(26,27)15-6-8-18(30-19(15)12-1-3-13(4-2-12)20(32)33)31-21(34)22(9-10-22)14-5-7-16-17(11-14)36-24(28,29)35-16/h1-8,11H,9-10H2,(H,32,33)(H,30,31,34)
InChIKeyBAMDAQLONLVAOG-UHFFFAOYSA-N
XLogP5.46
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.38
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid (CID 16678937) is 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid is O=C(O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid?
The InChIKey is BAMDAQLONLVAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5N2O5/c25-23(26,27)15-6-8-18(30-19(15)12-1-3-13(4-2-12)20(32)33)31-21(34)22(9-10-22)14-5-7-16-17(11-14)36-24(28,29)35-16/h1-8,11H,9-10H2,(H,32,33)(H,30,31,34).
What are the key properties of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid?
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid has a molecular weight of 506.38 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 16678937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).