5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide

C35H34ClFN4O3 — CID 42678148

IUPAC5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
SMILESCCC(C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)NCc2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C35H34ClFN4O3/c1-2-30(25-6-4-3-5-7-25)35(44)41-20-18-40(19-21-41)32-17-16-29(39-33(42)26-10-12-27(36)13-11-26)22-31(32)34(43)38-23-24-8-14-28(37)15-9-24/h3-17,22,30H,2,18-21,23H2,1H3,(H,38,43)(H,39,42)
InChIKeyLTLJEOVLIWBHHY-UHFFFAOYSA-N
MW613.13 g/mol
LogP6.50
Rot. Bonds9

About 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide

5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide (PubChem CID 42678148) has the molecular formula C35H34ClFN4O3 and a molecular weight of 613.13 g/mol. Its IUPAC name is 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound Name5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
PubChem CID42678148
Molecular FormulaC35H34ClFN4O3
Molecular Weight613.13 g/mol
Exact Mass612.23
IUPAC Name5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
SMILESCCC(C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)NCc2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C35H34ClFN4O3/c1-2-30(25-6-4-3-5-7-25)35(44)41-20-18-40(19-21-41)32-17-16-29(39-33(42)26-10-12-27(36)13-11-26)22-31(32)34(43)38-23-24-8-14-28(37)15-9-24/h3-17,22,30H,2,18-21,23H2,1H3,(H,38,43)(H,39,42)
InChIKeyLTLJEOVLIWBHHY-UHFFFAOYSA-N
XLogP6.50
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.13
LogP ≤ 56.50
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-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98259516
5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 93144669
N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98198614
N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98198612
N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
CID 42678149
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98369641
4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 98338176
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678186
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42671961
N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide
CID 4288926

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide?
The IUPAC name of 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide (CID 42678148) is 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide.
What is the SMILES notation for 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide?
The canonical SMILES for 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide is CCC(C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)NCc2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide?
The InChIKey is LTLJEOVLIWBHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClFN4O3/c1-2-30(25-6-4-3-5-7-25)35(44)41-20-18-40(19-21-41)32-17-16-29(39-33(42)26-10-12-27(36)13-11-26)22-31(32)34(43)38-23-24-8-14-28(37)15-9-24/h3-17,22,30H,2,18-21,23H2,1H3,(H,38,43)(H,39,42).
What are the key properties of 5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide?
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide has a molecular weight of 613.13 g/mol, XLogP of 6.50, 9 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-(2-phenylbutanoyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 42678148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).