N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide

C24H28ClFN4O3 — CID 55769078

IUPACN-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)C(NC(=O)c3ccc(F)cc3)C(C)C)CC2)cc1Cl
InChIInChI=1S/C24H28ClFN4O3/c1-15(2)21(28-22(31)17-5-7-18(26)8-6-17)23(32)29-10-12-30(13-11-29)24(33)27-19-9-4-16(3)20(25)14-19/h4-9,14-15,21H,10-13H2,1-3H3,(H,27,33)(H,28,31)
InChIKeyJYBXGRYJOLJZLQ-UHFFFAOYSA-N
MW474.96 g/mol
LogP3.92
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide

N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide (PubChem CID 55769078) has the molecular formula C24H28ClFN4O3 and a molecular weight of 474.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide
PubChem CID55769078
Molecular FormulaC24H28ClFN4O3
Molecular Weight474.96 g/mol
Exact Mass474.18
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)C(NC(=O)c3ccc(F)cc3)C(C)C)CC2)cc1Cl
InChIInChI=1S/C24H28ClFN4O3/c1-15(2)21(28-22(31)17-5-7-18(26)8-6-17)23(32)29-10-12-30(13-11-29)24(33)27-19-9-4-16(3)20(25)14-19/h4-9,14-15,21H,10-13H2,1-3H3,(H,27,33)(H,28,31)
InChIKeyJYBXGRYJOLJZLQ-UHFFFAOYSA-N
XLogP3.92
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7610613
1-(3-chloro-4-methylphenyl)-3-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)urea
CID 71858414
4-fluoro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzamide
CID 9104538
1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251061
4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 9162523
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7774591
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 87029912
N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 74292237
4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 18159891
1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-N-methylpiperidine-4-carboxamide
CID 55520284
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide (CID 55769078) is N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(C(=O)C(NC(=O)c3ccc(F)cc3)C(C)C)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide?
The InChIKey is JYBXGRYJOLJZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O3/c1-15(2)21(28-22(31)17-5-7-18(26)8-6-17)23(32)29-10-12-30(13-11-29)24(33)27-19-9-4-16(3)20(25)14-19/h4-9,14-15,21H,10-13H2,1-3H3,(H,27,33)(H,28,31).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide has a molecular weight of 474.96 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide is sourced from PubChem (CID 55769078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).