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

C29H28F2N4O3 — CID 42678082

IUPAC2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3CC3)CC2)c(C(=O)NCc2ccc(F)cc2)c1)c1ccccc1F
InChIInChI=1S/C29H28F2N4O3/c30-21-9-5-19(6-10-21)18-32-27(36)24-17-22(33-28(37)23-3-1-2-4-25(23)31)11-12-26(24)34-13-15-35(16-14-34)29(38)20-7-8-20/h1-6,9-12,17,20H,7-8,13-16,18H2,(H,32,36)(H,33,37)
InChIKeyKMBIYROCRVLYBQ-UHFFFAOYSA-N
MW518.56 g/mol
LogP4.21
Rot. Bonds7

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

2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 42678082) has the molecular formula C29H28F2N4O3 and a molecular weight of 518.56 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID42678082
Molecular FormulaC29H28F2N4O3
Molecular Weight518.56 g/mol
Exact Mass518.21
IUPAC Name2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3CC3)CC2)c(C(=O)NCc2ccc(F)cc2)c1)c1ccccc1F
InChIInChI=1S/C29H28F2N4O3/c30-21-9-5-19(6-10-21)18-32-27(36)24-17-22(33-28(37)23-3-1-2-4-25(23)31)11-12-26(24)34-13-15-35(16-14-34)29(38)20-7-8-20/h1-6,9-12,17,20H,7-8,13-16,18H2,(H,32,36)(H,33,37)
InChIKeyKMBIYROCRVLYBQ-UHFFFAOYSA-N
XLogP4.21
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.21
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
5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678089
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide
CID 42673115
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678657
N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
CID 42678586
2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
CID 42678253
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 42678090
4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42678745
5-[(2-fluorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055044
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
CID 42678222
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42678626
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98259516

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide (CID 42678082) is 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide is O=C(Nc1ccc(N2CCN(C(=O)C3CC3)CC2)c(C(=O)NCc2ccc(F)cc2)c1)c1ccccc1F.
What is the InChIKey of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is KMBIYROCRVLYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O3/c30-21-9-5-19(6-10-21)18-32-27(36)24-17-22(33-28(37)23-3-1-2-4-25(23)31)11-12-26(24)34-13-15-35(16-14-34)29(38)20-7-8-20/h1-6,9-12,17,20H,7-8,13-16,18H2,(H,32,36)(H,33,37).
What are the key properties of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide?
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 518.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 42678082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).