N-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide

C25H25N5O — CID 10476736

IUPACN-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide
SMILESN#CC(c1cccnc1)N1CCN(C(=O)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H25N5O/c26-18-23(22-12-7-13-27-19-22)29-14-16-30(17-15-29)25(31)28-24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,19,23-24H,14-17H2,(H,28,31)
InChIKeyDXVZCXIQVCCOEK-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.76
Rot. Bonds5

About N-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide

N-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide (PubChem CID 10476736) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is N-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide
PubChem CID10476736
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC NameN-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide
SMILESN#CC(c1cccnc1)N1CCN(C(=O)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H25N5O/c26-18-23(22-12-7-13-27-19-22)29-14-16-30(17-15-29)25(31)28-24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,19,23-24H,14-17H2,(H,28,31)
InChIKeyDXVZCXIQVCCOEK-UHFFFAOYSA-N
XLogP3.76
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tagorizine
CID 6436051
UR-12460
CID 9889404
1-Cyclohexyl-3-(3-pyridylmethyl)urea
CID 650313
6-(4-{[4-(2-oxo-2,3-Dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]methyl}phenyl)-5-phenylnicotinonitrile
CID 9957031
1-(1-Phenyl-2-(pyridin-2-yl)ethyl)piperazine
CID 44414862
1-(1-Phenyl-2-(pyridin-4-yl)ethyl)piperazine
CID 44414874
1,1'-Hexamethylenebis(3-(3-pyridylmethyl)urea)
CID 3099034
5-(1-((5-(4-Fluorophenyl)pyridin-3-yl)methyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one (5d)
CID 131635608
5-(4-((5-(4-fluorophenyl)pyridin-3-yl)methyl)piperazin-1-yl)-1H-benzo[d]imidazol-2(3H)-one (6d)
CID 131635614
N'-(2-Phenylethyl)-N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017378
3-methyl-3-phenyl-N-(4-(pyridin-2-yl)benzyl)piperidine-1-carboxamide
CID 46883510
N-tert-butyl-4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide
CID 56672789

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide (CID 10476736) is N-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide is N#CC(c1cccnc1)N1CCN(C(=O)NC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide?
The InChIKey is DXVZCXIQVCCOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c26-18-23(22-12-7-13-27-19-22)29-14-16-30(17-15-29)25(31)28-24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,19,23-24H,14-17H2,(H,28,31).
What are the key properties of N-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide?
N-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 10476736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).