4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

C33H35FN4O2 — CID 58073150

IUPAC4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCCCC4Cc4ccc(F)cc4)cn3)CC2)cc1
InChIInChI=1S/C33H35FN4O2/c34-29-11-8-24(9-12-29)19-30-3-1-2-16-38(30)33(40)28-10-13-31(36-22-28)32(39)20-25-14-17-37(18-15-25)23-27-6-4-26(21-35)5-7-27/h4-13,22,25,30H,1-3,14-20,23H2
InChIKeyCURFAENUQKEFCH-UHFFFAOYSA-N
MW538.67 g/mol
LogP5.81
Rot. Bonds8

About 4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 58073150) has the molecular formula C33H35FN4O2 and a molecular weight of 538.67 g/mol. Its IUPAC name is 4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID58073150
Molecular FormulaC33H35FN4O2
Molecular Weight538.67 g/mol
Exact Mass538.27
IUPAC Name4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCCCC4Cc4ccc(F)cc4)cn3)CC2)cc1
InChIInChI=1S/C33H35FN4O2/c34-29-11-8-24(9-12-29)19-30-3-1-2-16-38(30)33(40)28-10-13-31(36-22-28)32(39)20-25-14-17-37(18-15-25)23-27-6-4-26(21-35)5-7-27/h4-13,22,25,30H,1-3,14-20,23H2
InChIKeyCURFAENUQKEFCH-UHFFFAOYSA-N
XLogP5.81
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(N-[1-[1-(2,4-dimethyl-1-oxido-pyridin-1-ium-3-carbonyl)-4-methyl-4-piperidyl]-4-piperidyl]anilino)methyl]benzonitrile
CID 3008904
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
N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide
CID 57394195
2-[(N-[1-[1-(2,4-dimethyl-1-oxido-pyridin-1-ium-3-carbonyl)-4-methyl-4-piperidyl]-4-piperidyl]anilino)methyl]benzonitrile
CID 3008903
4-[(N-[1-[1-(2,4-dimethyl-1-oxido-pyridin-1-ium-3-carbonyl)-4-methyl-4-piperidyl]-4-piperidyl]anilino)methyl]benzonitrile
CID 3008905
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
(3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)phenyl)pyridin-2-yl)(4-(4-fluorophenylamino)piperidin-1-yl)methanone
CID 16040587
[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16040939
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(3-fluoroanilino)piperidin-1-yl]methanone
CID 16040940

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 58073150) is 4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCCCC4Cc4ccc(F)cc4)cn3)CC2)cc1.
What is the InChIKey of 4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is CURFAENUQKEFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O2/c34-29-11-8-24(9-12-29)19-30-3-1-2-16-38(30)33(40)28-10-13-31(36-22-28)32(39)20-25-14-17-37(18-15-25)23-27-6-4-26(21-35)5-7-27/h4-13,22,25,30H,1-3,14-20,23H2.
What are the key properties of 4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 538.67 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[5-[2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58073150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).