4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

C33H32F2N4O3 — CID 58073302

IUPAC4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)c(F)c5)CC4)cn3)CC2)cc1
InChIInChI=1S/C33H32F2N4O3/c34-28-7-5-26(18-29(28)35)32(41)25-11-15-39(16-12-25)33(42)27-6-8-30(37-20-27)31(40)17-22-9-13-38(14-10-22)21-24-3-1-23(19-36)2-4-24/h1-8,18,20,22,25H,9-17,21H2
InChIKeyVKWMCKLYDQBQAS-UHFFFAOYSA-N
MW570.64 g/mol
LogP5.45
Rot. Bonds8

About 4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 58073302) has the molecular formula C33H32F2N4O3 and a molecular weight of 570.64 g/mol. Its IUPAC name is 4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID58073302
Molecular FormulaC33H32F2N4O3
Molecular Weight570.64 g/mol
Exact Mass570.24
IUPAC Name4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)c(F)c5)CC4)cn3)CC2)cc1
InChIInChI=1S/C33H32F2N4O3/c34-28-7-5-26(18-29(28)35)32(41)25-11-15-39(16-12-25)33(42)27-6-8-30(37-20-27)31(40)17-22-9-13-38(14-10-22)21-24-3-1-23(19-36)2-4-24/h1-8,18,20,22,25H,9-17,21H2
InChIKeyVKWMCKLYDQBQAS-UHFFFAOYSA-N
XLogP5.45
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073366
4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073468
4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073589
4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 159049896
4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073347
4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073252
4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 159746502
1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-2-(1-benzylpiperidin-4-yl)ethanone
CID 58073212
4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073232
4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073267
1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one
CID 58073556
2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
CID 58073222

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 58073302) is 4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)c(F)c5)CC4)cn3)CC2)cc1.
What is the InChIKey of 4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is VKWMCKLYDQBQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O3/c34-28-7-5-26(18-29(28)35)32(41)25-11-15-39(16-12-25)33(42)27-6-8-30(37-20-27)31(40)17-22-9-13-38(14-10-22)21-24-3-1-23(19-36)2-4-24/h1-8,18,20,22,25H,9-17,21H2.
What are the key properties of 4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 570.64 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58073302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).