4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile

C31H32FN5O2 — CID 58073134

IUPAC4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(CC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C31H32FN5O2/c32-27-6-1-25(2-7-27)22-35-15-17-37(18-16-35)31(39)29-10-5-26(21-34-29)30(38)19-23-11-13-36(14-12-23)28-8-3-24(20-33)4-9-28/h1-10,21,23H,11-19,22H2
InChIKeyUXNAUOZAPYWHOD-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.54
Rot. Bonds7

About 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile

4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile (PubChem CID 58073134) has the molecular formula C31H32FN5O2 and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile
PubChem CID58073134
Molecular FormulaC31H32FN5O2
Molecular Weight525.63 g/mol
Exact Mass525.25
IUPAC Name4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(CC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C31H32FN5O2/c32-27-6-1-25(2-7-27)22-35-15-17-37(18-16-35)31(39)29-10-5-26(21-34-29)30(38)19-23-11-13-36(14-12-23)28-8-3-24(20-33)4-9-28/h1-10,21,23H,11-19,22H2
InChIKeyUXNAUOZAPYWHOD-UHFFFAOYSA-N
XLogP4.54
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile with MolForge

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Related Compounds

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
CID 46853801
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(fluoro(4-fluorophenyl)methyl) piperidine-1-carbonyl)picolinamide
CID 66710312
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-fluorobenzyl)-3,3-dimethylpiperazine-1-carbonyl)picolinamide
CID 66710341
4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
CID 126602436
Piperazine, 1-(4-acetylphenyl)-4-(3-pyridinylcarbonyl)-
CID 667603
N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-nicotinamide
CID 10457336
(3R,5S)-3,5-Dimethyl-1-({4-[2-({4-[(4-Fluorophenyl)methyl]piperidin-1-yl}carbonyl)pyridin-3-yl]phenyl}methyl)piperazine
CID 11993730
5-(4-benzylpiperazine-1-carbonyl)-N-(1-benzylpiperidin-4-yl)picolinamide
CID 56650667
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-fluorobenzoyl) piperazine-1-carbonyl)picolinamide
CID 56650668
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-pivaloylpiperazine-1-carbonyl)picolinamide
CID 56651004
N-(1-(4-cyanobenzoyl)piperidin-4-yl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide
CID 56652032
N-(1-(cyclohexanecarbonyl) piperidin-4-yl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide
CID 56652371

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile (CID 58073134) is 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(CC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile?
The InChIKey is UXNAUOZAPYWHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2/c32-27-6-1-25(2-7-27)22-35-15-17-37(18-16-35)31(39)29-10-5-26(21-34-29)30(38)19-23-11-13-36(14-12-23)28-8-3-24(20-33)4-9-28/h1-10,21,23H,11-19,22H2.
What are the key properties of 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile?
4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile has a molecular weight of 525.63 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 58073134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).