5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid

C24H26F3N3O3 — CID 57441165

IUPAC5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)c(C(=O)O)nc1C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H26F3N3O3/c1-15-13-19(16-5-4-6-17(14-16)24(25,26)27)21(23(32)33)28-20(15)22(31)30-11-7-18(8-12-30)29-9-2-3-10-29/h4-6,13-14,18H,2-3,7-12H2,1H3,(H,32,33)
InChIKeyBHHFZLMBXHFLHF-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.47
Rot. Bonds4

About 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid

5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid (PubChem CID 57441165) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
PubChem CID57441165
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)c(C(=O)O)nc1C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H26F3N3O3/c1-15-13-19(16-5-4-6-17(14-16)24(25,26)27)21(23(32)33)28-20(15)22(31)30-11-7-18(8-12-30)29-9-2-3-10-29/h4-6,13-14,18H,2-3,7-12H2,1H3,(H,32,33)
InChIKeyBHHFZLMBXHFLHF-UHFFFAOYSA-N
XLogP4.47
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3S)-3-[[4-hydroxy-4-(6-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11466237
US10239838, Example 18
CID 121413976
US10239838, Example 23
CID 121413995
{6-[(2-{4-[(Dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-2-pyridinyl}methanol
CID 70753827
5-[6-(4,4-Difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid
CID 154667297
6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid
CID 176734391
6-(Ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 139213284
6-(2-Methyl-5-phenylmorpholine-4-carbonyl)pyridine-2-carboxylic acid
CID 120224020
4-{3-Fluoro-3-[2-methyl-6-(3-trifluoromethyl-benzylcarbamoyl)-pyridin-4-yl]-propyl}-benzoic acid
CID 11496553
4-[3,3-Difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-4-yl]propyl]benzoic acid
CID 11591282
[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-2-yl]methanone
CID 44547212
[6-Hydroxymethyl-3-methyl-5-(3-trifluoromethyl-phenyl)-pyridin-2-yl]-(4-pyrrolidin-1-yl-piperidin-1-yl)-methanone
CID 44547505

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid (CID 57441165) is 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid is Cc1cc(-c2cccc(C(F)(F)F)c2)c(C(=O)O)nc1C(=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid?
The InChIKey is BHHFZLMBXHFLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-15-13-19(16-5-4-6-17(14-16)24(25,26)27)21(23(32)33)28-20(15)22(31)30-11-7-18(8-12-30)29-9-2-3-10-29/h4-6,13-14,18H,2-3,7-12H2,1H3,(H,32,33).
What are the key properties of 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid?
5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid has a molecular weight of 461.48 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 57441165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).