5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide

C25H25N5O4 — CID 1055034

IUPAC5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(Nc1ccc(N2CCCCC2)c(C(=O)NCc2cccnc2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H25N5O4/c31-24(19-7-4-8-21(14-19)30(33)34)28-20-9-10-23(29-12-2-1-3-13-29)22(15-20)25(32)27-17-18-6-5-11-26-16-18/h4-11,14-16H,1-3,12-13,17H2,(H,27,32)(H,28,31)
InChIKeyLBXVIPDLSUZOGC-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.16
Rot. Bonds7

About 5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide

5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 1055034) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID1055034
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(Nc1ccc(N2CCCCC2)c(C(=O)NCc2cccnc2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H25N5O4/c31-24(19-7-4-8-21(14-19)30(33)34)28-20-9-10-23(29-12-2-1-3-13-29)22(15-20)25(32)27-17-18-6-5-11-26-16-18/h4-11,14-16H,1-3,12-13,17H2,(H,27,32)(H,28,31)
InChIKeyLBXVIPDLSUZOGC-UHFFFAOYSA-N
XLogP4.16
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1055047
5-[(3,5-dichlorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055057
2-piperidin-1-yl-N-(pyridin-3-ylmethyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 42755646
2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 1054200
5-[(2-fluorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055044
5-[(3-nitrobenzoyl)amino]-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 1063217
5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756056
N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059138
N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 42756992
5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 42756268
5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1065226
5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 42762519

Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide (CID 1055034) is 5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide is O=C(Nc1ccc(N2CCCCC2)c(C(=O)NCc2cccnc2)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is LBXVIPDLSUZOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c31-24(19-7-4-8-21(14-19)30(33)34)28-20-9-10-23(29-12-2-1-3-13-29)22(15-20)25(32)27-17-18-6-5-11-26-16-18/h4-11,14-16H,1-3,12-13,17H2,(H,27,32)(H,28,31).
What are the key properties of 5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?
5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 459.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 1055034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).