5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide

C28H35FN4O3 — CID 42678066

IUPAC5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)C3CCC3)cc2C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C28H35FN4O3/c1-19(2)16-26(34)33-14-12-32(13-15-33)25-11-10-23(31-27(35)21-4-3-5-21)17-24(25)28(36)30-18-20-6-8-22(29)9-7-20/h6-11,17,19,21H,3-5,12-16,18H2,1-2H3,(H,30,36)(H,31,35)
InChIKeyOYMNXGQHUCUJOH-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.19
Rot. Bonds8

About 5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide

5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide (PubChem CID 42678066) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is 5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound Name5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
PubChem CID42678066
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)C3CCC3)cc2C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C28H35FN4O3/c1-19(2)16-26(34)33-14-12-32(13-15-33)25-11-10-23(31-27(35)21-4-3-5-21)17-24(25)28(36)30-18-20-6-8-22(29)9-7-20/h6-11,17,19,21H,3-5,12-16,18H2,1-2H3,(H,30,36)(H,31,35)
InChIKeyOYMNXGQHUCUJOH-UHFFFAOYSA-N
XLogP4.19
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.19
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

4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678620
5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678121
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]-5-(propanoylamino)benzamide
CID 42678071
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42678175
5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678089
N-tert-butyl-4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 42678676
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678186
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 42678380
4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42678745
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42673096
5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide
CID 42678160

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide?
The IUPAC name of 5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide (CID 42678066) is 5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide.
What is the SMILES notation for 5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide?
The canonical SMILES for 5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=O)C3CCC3)cc2C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of 5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide?
The InChIKey is OYMNXGQHUCUJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-19(2)16-26(34)33-14-12-32(13-15-33)25-11-10-23(31-27(35)21-4-3-5-21)17-24(25)28(36)30-18-20-6-8-22(29)9-7-20/h6-11,17,19,21H,3-5,12-16,18H2,1-2H3,(H,30,36)(H,31,35).
What are the key properties of 5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide?
5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide has a molecular weight of 494.61 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 42678066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).