1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile

C22H22F3N3O — CID 118714752

IUPAC1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1c(N2CCC(c3cccc(C(F)(F)F)c3)CC2)ccn(CC2CC2)c1=O
InChIInChI=1S/C22H22F3N3O/c23-22(24,25)18-3-1-2-17(12-18)16-6-9-27(10-7-16)20-8-11-28(14-15-4-5-15)21(29)19(20)13-26/h1-3,8,11-12,15-16H,4-7,9-10,14H2
InChIKeyIZDHHVCYXGWTJF-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.53
Rot. Bonds4

About 1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile

1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 118714752) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID118714752
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1c(N2CCC(c3cccc(C(F)(F)F)c3)CC2)ccn(CC2CC2)c1=O
InChIInChI=1S/C22H22F3N3O/c23-22(24,25)18-3-1-2-17(12-18)16-6-9-27(10-7-16)20-8-11-28(14-15-4-5-15)21(29)19(20)13-26/h1-3,8,11-12,15-16H,4-7,9-10,14H2
InChIKeyIZDHHVCYXGWTJF-UHFFFAOYSA-N
XLogP4.53
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile (CID 118714752) is 1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile is N#Cc1c(N2CCC(c3cccc(C(F)(F)F)c3)CC2)ccn(CC2CC2)c1=O.
What is the InChIKey of 1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is IZDHHVCYXGWTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c23-22(24,25)18-3-1-2-17(12-18)16-6-9-27(10-7-16)20-8-11-28(14-15-4-5-15)21(29)19(20)13-26/h1-3,8,11-12,15-16H,4-7,9-10,14H2.
What are the key properties of 1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile?
1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 401.43 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 118714752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).