methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate

C27H25F3N4O3 — CID 156502555

IUPACmethyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate
SMILESCCOc1ncccc1-c1ccc(C2(C(=O)OC)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1
InChIInChI=1S/C27H25F3N4O3/c1-3-37-24-21(5-4-12-32-24)22-8-6-20(17-33-22)26(25(35)36-2)10-13-34(14-11-26)23-9-7-19(27(28,29)30)15-18(23)16-31/h4-9,12,15,17H,3,10-11,13-14H2,1-2H3
InChIKeyMUCKTSZGSHTOCX-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.14
Rot. Bonds6

About methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate

methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate (PubChem CID 156502555) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate
PubChem CID156502555
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Namemethyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate
SMILESCCOc1ncccc1-c1ccc(C2(C(=O)OC)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1
InChIInChI=1S/C27H25F3N4O3/c1-3-37-24-21(5-4-12-32-24)22-8-6-20(17-33-22)26(25(35)36-2)10-13-34(14-11-26)23-9-7-19(27(28,29)30)15-18(23)16-31/h4-9,12,15,17H,3,10-11,13-14H2,1-2H3
InChIKeyMUCKTSZGSHTOCX-UHFFFAOYSA-N
XLogP5.14
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate with MolForge

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Related Compounds

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
3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide
CID 156502372
[(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-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide
CID 156502118
(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-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
CID 156502806
1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+)
CID 170576658
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
1-[2-cyano-6-(trifluoromethyl)-3-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylic acid
CID 156502573
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
N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide
CID 156523552

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate (CID 156502555) is methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate is CCOc1ncccc1-c1ccc(C2(C(=O)OC)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1.
What is the InChIKey of methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate?
The InChIKey is MUCKTSZGSHTOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-3-37-24-21(5-4-12-32-24)22-8-6-20(17-33-22)26(25(35)36-2)10-13-34(14-11-26)23-9-7-19(27(28,29)30)15-18(23)16-31/h4-9,12,15,17H,3,10-11,13-14H2,1-2H3.
What are the key properties of methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate?
methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate has a molecular weight of 510.52 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 156502555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).