4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide

C26H27N5O4 — CID 1055047

IUPAC4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCc3cccnc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H27N5O4/c1-18-7-8-20(14-24(18)31(34)35)25(32)29-21-9-10-23(30-12-3-2-4-13-30)22(15-21)26(33)28-17-19-6-5-11-27-16-19/h5-11,14-16H,2-4,12-13,17H2,1H3,(H,28,33)(H,29,32)
InChIKeyQBUXFKBRRUXSNC-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.47
Rot. Bonds7

About 4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide

4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide (PubChem CID 1055047) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
PubChem CID1055047
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCc3cccnc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H27N5O4/c1-18-7-8-20(14-24(18)31(34)35)25(32)29-21-9-10-23(30-12-3-2-4-13-30)22(15-21)26(33)28-17-19-6-5-11-27-16-19/h5-11,14-16H,2-4,12-13,17H2,1H3,(H,28,33)(H,29,32)
InChIKeyQBUXFKBRRUXSNC-UHFFFAOYSA-N
XLogP4.47
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.47
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

5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055034
2-piperidin-1-yl-N-(pyridin-3-ylmethyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 42755646
5-[(3,5-dichlorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055057
5-[(2-fluorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055044
5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1065226
2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 1054200
5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756056
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 51192594
5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3565493
4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide
CID 42660746
4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 2996088
5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 42756268

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide (CID 1055047) is 4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCc3cccnc3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide?
The InChIKey is QBUXFKBRRUXSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-18-7-8-20(14-24(18)31(34)35)25(32)29-21-9-10-23(30-12-3-2-4-13-30)22(15-21)26(33)28-17-19-6-5-11-27-16-19/h5-11,14-16H,2-4,12-13,17H2,1H3,(H,28,33)(H,29,32).
What are the key properties of 4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide?
4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide has a molecular weight of 473.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 1055047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).