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

C30H30F2N4O3 — CID 42678089

IUPAC5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CCC2)ccc1N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C30H30F2N4O3/c31-22-10-8-20(9-11-22)19-33-29(38)25-18-23(34-28(37)21-4-3-5-21)12-13-27(25)35-14-16-36(17-15-35)30(39)24-6-1-2-7-26(24)32/h1-2,6-13,18,21H,3-5,14-17,19H2,(H,33,38)(H,34,37)
InChIKeyHYPDLGJHZJTBEP-UHFFFAOYSA-N
MW532.59 g/mol
LogP4.60
Rot. Bonds7

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

5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 42678089) has the molecular formula C30H30F2N4O3 and a molecular weight of 532.59 g/mol. Its IUPAC name is 5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID42678089
Molecular FormulaC30H30F2N4O3
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC Name5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CCC2)ccc1N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C30H30F2N4O3/c31-22-10-8-20(9-11-22)19-33-29(38)25-18-23(34-28(37)21-4-3-5-21)12-13-27(25)35-14-16-36(17-15-35)30(39)24-6-1-2-7-26(24)32/h1-2,6-13,18,21H,3-5,14-17,19H2,(H,33,38)(H,34,37)
InChIKeyHYPDLGJHZJTBEP-UHFFFAOYSA-N
XLogP4.60
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.60
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-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678121
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
5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42678066
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
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 42678090
4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678620
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673121
N-tert-butyl-4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 42678676
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
CID 42678222
5-(cyclopentanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673125

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 42678089) is 5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide is O=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CCC2)ccc1N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is HYPDLGJHZJTBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O3/c31-22-10-8-20(9-11-22)19-33-29(38)25-18-23(34-28(37)21-4-3-5-21)12-13-27(25)35-14-16-36(17-15-35)30(39)24-6-1-2-7-26(24)32/h1-2,6-13,18,21H,3-5,14-17,19H2,(H,33,38)(H,34,37).
What are the key properties of 5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide?
5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 532.59 g/mol, XLogP of 4.60, 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-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 42678089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).