4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide

C31H36FN5O3 — CID 42678629

IUPAC4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)CC(C)C)cc3C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C31H36FN5O3/c1-21(2)18-29(38)34-26-12-13-28(27(19-26)30(39)33-20-23-6-8-24(32)9-7-23)36-14-16-37(17-15-36)31(40)35-25-10-4-22(3)5-11-25/h4-13,19,21H,14-18,20H2,1-3H3,(H,33,39)(H,34,38)(H,35,40)
InChIKeyQLYZNVVKENGUNE-UHFFFAOYSA-N
MW545.66 g/mol
LogP5.40
Rot. Bonds8

About 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide

4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 42678629) has the molecular formula C31H36FN5O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID42678629
Molecular FormulaC31H36FN5O3
Molecular Weight545.66 g/mol
Exact Mass545.28
IUPAC Name4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)CC(C)C)cc3C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C31H36FN5O3/c1-21(2)18-29(38)34-26-12-13-28(27(19-26)30(39)33-20-23-6-8-24(32)9-7-23)36-14-16-37(17-15-36)31(40)35-25-10-4-22(3)5-11-25/h4-13,19,21H,14-18,20H2,1-3H3,(H,33,39)(H,34,38)(H,35,40)
InChIKeyQLYZNVVKENGUNE-UHFFFAOYSA-N
XLogP5.40
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.40
H-Bond Donors ≤ 53
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

4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 42678723
N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 42678654
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]-5-(propanoylamino)benzamide
CID 42678071
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide
CID 42678167
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide
CID 42762451
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42678175
5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42678066
N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678620
2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
CID 42678253
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678186

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 42678629) is 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)CC(C)C)cc3C(=O)NCc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is QLYZNVVKENGUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O3/c1-21(2)18-29(38)34-26-12-13-28(27(19-26)30(39)33-20-23-6-8-24(32)9-7-23)36-14-16-37(17-15-36)31(40)35-25-10-4-22(3)5-11-25/h4-13,19,21H,14-18,20H2,1-3H3,(H,33,39)(H,34,38)(H,35,40).
What are the key properties of 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 545.66 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42678629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).