N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide

C27H25F3N4O2 — CID 156523552

IUPACN-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide
SMILESCCOc1ncccc1-c1ccc(C2(NC=O)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cc1
InChIInChI=1S/C27H25F3N4O2/c1-2-36-25-23(4-3-13-32-25)19-5-7-21(8-6-19)26(33-18-35)11-14-34(15-12-26)24-10-9-22(27(28,29)30)16-20(24)17-31/h3-10,13,16,18H,2,11-12,14-15H2,1H3,(H,33,35)
InChIKeyPBGJEMHJNGMWAS-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.28
Rot. Bonds7

About N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide

N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide (PubChem CID 156523552) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide.

Molecular Properties

Compound NameN-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide
PubChem CID156523552
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC NameN-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide
SMILESCCOc1ncccc1-c1ccc(C2(NC=O)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cc1
InChIInChI=1S/C27H25F3N4O2/c1-2-36-25-23(4-3-13-32-25)19-5-7-21(8-6-19)26(33-18-35)11-14-34(15-12-26)24-10-9-22(27(28,29)30)16-20(24)17-31/h3-10,13,16,18H,2,11-12,14-15H2,1H3,(H,33,35)
InChIKeyPBGJEMHJNGMWAS-UHFFFAOYSA-N
XLogP5.28
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
CID 156502806
methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate
CID 156502555
3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide
CID 156502372
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
(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-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+)
CID 170576658
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
[(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-[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-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 156502463
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
tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
CID 170576680

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide?
The IUPAC name of N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide (CID 156523552) is N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide.
What is the SMILES notation for N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide?
The canonical SMILES for N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide is CCOc1ncccc1-c1ccc(C2(NC=O)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cc1.
What is the InChIKey of N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide?
The InChIKey is PBGJEMHJNGMWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-2-36-25-23(4-3-13-32-25)19-5-7-21(8-6-19)26(33-18-35)11-14-34(15-12-26)24-10-9-22(27(28,29)30)16-20(24)17-31/h3-10,13,16,18H,2,11-12,14-15H2,1H3,(H,33,35).
What are the key properties of N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide?
N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide has a molecular weight of 494.52 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide is sourced from PubChem (CID 156523552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).