4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid

C23H19F3N2O4 — CID 118191094

IUPAC4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1NC(=O)c1nc(-c2cccc(CO)c2)ccc1C(F)(F)F
InChIInChI=1S/C23H19F3N2O4/c1-12-8-16(22(31)32)9-13(2)19(12)28-21(30)20-17(23(24,25)26)6-7-18(27-20)15-5-3-4-14(10-15)11-29/h3-10,29H,11H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyQFAGCPOLDCDEAM-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.83
Rot. Bonds5

About 4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid

4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid (PubChem CID 118191094) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
PubChem CID118191094
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1NC(=O)c1nc(-c2cccc(CO)c2)ccc1C(F)(F)F
InChIInChI=1S/C23H19F3N2O4/c1-12-8-16(22(31)32)9-13(2)19(12)28-21(30)20-17(23(24,25)26)6-7-18(27-20)15-5-3-4-14(10-15)11-29/h3-10,29H,11H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyQFAGCPOLDCDEAM-UHFFFAOYSA-N
XLogP4.83
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid (CID 118191094) is 4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1NC(=O)c1nc(-c2cccc(CO)c2)ccc1C(F)(F)F.
What is the InChIKey of 4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The InChIKey is QFAGCPOLDCDEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-12-8-16(22(31)32)9-13(2)19(12)28-21(30)20-17(23(24,25)26)6-7-18(27-20)15-5-3-4-14(10-15)11-29/h3-10,29H,11H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid has a molecular weight of 444.41 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 118191094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).