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

C29H35FN4O3 — CID 42678121

IUPAC5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CCC2)ccc1N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C29H35FN4O3/c30-23-10-8-20(9-11-23)19-31-28(36)25-18-24(32-27(35)21-6-3-7-21)12-13-26(25)33-14-16-34(17-15-33)29(37)22-4-1-2-5-22/h8-13,18,21-22H,1-7,14-17,19H2,(H,31,36)(H,32,35)
InChIKeyXPLBKTGAVOPLKS-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.33
Rot. Bonds7

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

5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 42678121) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is 5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID42678121
Molecular FormulaC29H35FN4O3
Molecular Weight506.62 g/mol
Exact Mass506.27
IUPAC Name5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CCC2)ccc1N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C29H35FN4O3/c30-23-10-8-20(9-11-23)19-31-28(36)25-18-24(32-27(35)21-6-3-7-21)12-13-26(25)33-14-16-34(17-15-33)29(37)22-4-1-2-5-22/h8-13,18,21-22H,1-7,14-17,19H2,(H,31,36)(H,32,35)
InChIKeyXPLBKTGAVOPLKS-UHFFFAOYSA-N
XLogP4.33
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.33
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)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42678066
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
2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
CID 42678253
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678082
5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide
CID 42678160
4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42678745
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678657
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42678626
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 42678411
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065616

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 42678121) is 5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide is O=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CCC2)ccc1N1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is XPLBKTGAVOPLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3/c30-23-10-8-20(9-11-23)19-31-28(36)25-18-24(32-27(35)21-6-3-7-21)12-13-26(25)33-14-16-34(17-15-33)29(37)22-4-1-2-5-22/h8-13,18,21-22H,1-7,14-17,19H2,(H,31,36)(H,32,35).
What are the key properties of 5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide?
5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 506.62 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 42678121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).