1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid

C25H22F3N5O3 — CID 156502573

IUPAC1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid
SMILESCCOc1ncccc1-c1ccc(C2(C(=O)O)CCN(c3ccc(C(F)(F)F)nc3C#N)CC2)cn1
InChIInChI=1S/C25H22F3N5O3/c1-2-36-22-17(4-3-11-30-22)18-6-5-16(15-31-18)24(23(34)35)9-12-33(13-10-24)20-7-8-21(25(26,27)28)32-19(20)14-29/h3-8,11,15H,2,9-10,12-13H2,1H3,(H,34,35)
InChIKeyDGVFCJXINMZZSS-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.45
Rot. Bonds6

About 1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid

1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 156502573) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is 1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid
PubChem CID156502573
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Name1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid
SMILESCCOc1ncccc1-c1ccc(C2(C(=O)O)CCN(c3ccc(C(F)(F)F)nc3C#N)CC2)cn1
InChIInChI=1S/C25H22F3N5O3/c1-2-36-22-17(4-3-11-30-22)18-6-5-16(15-31-18)24(23(34)35)9-12-33(13-10-24)20-7-8-21(25(26,27)28)32-19(20)14-29/h3-8,11,15H,2,9-10,12-13H2,1H3,(H,34,35)
InChIKeyDGVFCJXINMZZSS-UHFFFAOYSA-N
XLogP4.45
TPSA112.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate
CID 156502555
1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide
CID 156502126
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide
CID 156502820
1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide
CID 156502118
3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide
CID 156502372
1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)
CID 156502929
(3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide
CID 156502455
1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide
CID 156502399
[(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]carbamate
CID 156502615
1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+)
CID 170576658
ethyl 4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate
CID 156502327
1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
CID 156502806

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid (CID 156502573) is 1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid is CCOc1ncccc1-c1ccc(C2(C(=O)O)CCN(c3ccc(C(F)(F)F)nc3C#N)CC2)cn1.
What is the InChIKey of 1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is DGVFCJXINMZZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-2-36-22-17(4-3-11-30-22)18-6-5-16(15-31-18)24(23(34)35)9-12-33(13-10-24)20-7-8-21(25(26,27)28)32-19(20)14-29/h3-8,11,15H,2,9-10,12-13H2,1H3,(H,34,35).
What are the key properties of 1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid?
1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 497.48 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 156502573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).