5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide

C31H34ClFN4O3 — CID 42678186

IUPAC5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
SMILESCC(C)CC(=O)N1CCCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C31H34ClFN4O3/c1-21(2)18-29(38)37-15-3-14-36(16-17-37)28-13-12-26(35-30(39)23-6-8-24(32)9-7-23)19-27(28)31(40)34-20-22-4-10-25(33)11-5-22/h4-13,19,21H,3,14-18,20H2,1-2H3,(H,34,40)(H,35,39)
InChIKeyRXWHTDPCMOCKMD-UHFFFAOYSA-N
MW565.09 g/mol
LogP5.75
Rot. Bonds8

About 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide

5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide (PubChem CID 42678186) has the molecular formula C31H34ClFN4O3 and a molecular weight of 565.09 g/mol. Its IUPAC name is 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide.

Molecular Properties

Compound Name5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
PubChem CID42678186
Molecular FormulaC31H34ClFN4O3
Molecular Weight565.09 g/mol
Exact Mass564.23
IUPAC Name5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
SMILESCC(C)CC(=O)N1CCCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C31H34ClFN4O3/c1-21(2)18-29(38)37-15-3-14-36(16-17-37)28-13-12-26(35-30(39)23-6-8-24(32)9-7-23)19-27(28)31(40)34-20-22-4-10-25(33)11-5-22/h4-13,19,21H,3,14-18,20H2,1-2H3,(H,34,40)(H,35,39)
InChIKeyRXWHTDPCMOCKMD-UHFFFAOYSA-N
XLogP5.75
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.09
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42678175
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]-5-(propanoylamino)benzamide
CID 42678071
N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42678066
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
CID 42678148
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide
CID 42678167
2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
CID 42678253
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 42678723
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
CID 42678222
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065648
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358695

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide?
The IUPAC name of 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide (CID 42678186) is 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide.
What is the SMILES notation for 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide?
The canonical SMILES for 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide is CC(C)CC(=O)N1CCCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide?
The InChIKey is RXWHTDPCMOCKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN4O3/c1-21(2)18-29(38)37-15-3-14-36(16-17-37)28-13-12-26(35-30(39)23-6-8-24(32)9-7-23)19-27(28)31(40)34-20-22-4-10-25(33)11-5-22/h4-13,19,21H,3,14-18,20H2,1-2H3,(H,34,40)(H,35,39).
What are the key properties of 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide?
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide has a molecular weight of 565.09 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 42678186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).