2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile

C25H22F3N3O — CID 56669191

IUPAC2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccccc1OC1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C25H22F3N3O/c26-25(27,28)21-9-7-18(8-10-21)24(20-5-3-13-30-17-20)31-14-11-22(12-15-31)32-23-6-2-1-4-19(23)16-29/h1-10,13,17,22,24H,11-12,14-15H2
InChIKeyDITBHDFXZUXJCA-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.60
Rot. Bonds5

About 2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile

2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 56669191) has the molecular formula C25H22F3N3O and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile
PubChem CID56669191
Molecular FormulaC25H22F3N3O
Molecular Weight437.47 g/mol
Exact Mass437.17
IUPAC Name2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccccc1OC1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C25H22F3N3O/c26-25(27,28)21-9-7-18(8-10-21)24(20-5-3-13-30-17-20)31-14-11-22(12-15-31)32-23-6-2-1-4-19(23)16-29/h1-10,13,17,22,24H,11-12,14-15H2
InChIKeyDITBHDFXZUXJCA-UHFFFAOYSA-N
XLogP5.60
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 71777738
4-[4-[3-(4-Pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile
CID 162645254
1-[3-[4-(4-Fluorophenyl)phenoxy]propyl]-4-pyridin-4-ylpiperazine
CID 162662563
1-[3-(4-Benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
CID 162666847
1-(2-(2-Ethoxyphenyl)-1-(pyridin-3-yl)ethyl)piperazine
CID 44414809
4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 71777743
4-[3-[4-[(S)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777745
3-{[2-(2-Phenylethyl)phenoxy]methyl}pyridine
CID 11973810
4-[[2-(2-Phenylethyl)phenoxy]methyl]pyridine
CID 24808152
2-Phenoxy-4-phenylnicotinonitrile
CID 1488776
4-(4-Fluorophenyl)-2-(4-methoxyphenoxy)nicotinonitrile
CID 1488779
N-{2-[(2-fluorobenzyl)oxy]benzyl}-N-(4-pyridinylmethyl)amine
CID 2982591

Frequently Asked Questions

What is the IUPAC name of 2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile (CID 56669191) is 2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile is N#Cc1ccccc1OC1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1.
What is the InChIKey of 2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is DITBHDFXZUXJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O/c26-25(27,28)21-9-7-18(8-10-21)24(20-5-3-13-30-17-20)31-14-11-22(12-15-31)32-23-6-2-1-4-19(23)16-29/h1-10,13,17,22,24H,11-12,14-15H2.
What are the key properties of 2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile?
2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 437.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 56669191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).