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

C26H31FN4O3 — CID 42673115

IUPAC2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2ccccc2F)ccc1N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C26H31FN4O3/c1-3-29(4-2)26(34)21-17-19(28-24(32)20-7-5-6-8-22(20)27)11-12-23(21)30-13-15-31(16-14-30)25(33)18-9-10-18/h5-8,11-12,17-18H,3-4,9-10,13-16H2,1-2H3,(H,28,32)
InChIKeyOIZCRWWLDRYSMS-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.62
Rot. Bonds7

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

2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide (PubChem CID 42673115) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide
PubChem CID42673115
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2ccccc2F)ccc1N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C26H31FN4O3/c1-3-29(4-2)26(34)21-17-19(28-24(32)20-7-5-6-8-22(20)27)11-12-23(21)30-13-15-31(16-14-30)25(33)18-9-10-18/h5-8,11-12,17-18H,3-4,9-10,13-16H2,1-2H3,(H,28,32)
InChIKeyOIZCRWWLDRYSMS-UHFFFAOYSA-N
XLogP3.62
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
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

N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide
CID 42673256
5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675254
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide
CID 42675257
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673121
5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675297
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678082
5-(cyclopentanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673125
4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42673291
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 42675249
5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42676112
5-benzamido-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 42757077
N-[3-(diethylcarbamoyl)-4-piperidin-1-ylphenyl]naphthalene-1-carboxamide
CID 1066031

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide?
The IUPAC name of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide (CID 42673115) is 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide.
What is the SMILES notation for 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide?
The canonical SMILES for 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide is CCN(CC)C(=O)c1cc(NC(=O)c2ccccc2F)ccc1N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide?
The InChIKey is OIZCRWWLDRYSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-3-29(4-2)26(34)21-17-19(28-24(32)20-7-5-6-8-22(20)27)11-12-23(21)30-13-15-31(16-14-30)25(33)18-9-10-18/h5-8,11-12,17-18H,3-4,9-10,13-16H2,1-2H3,(H,28,32).
What are the key properties of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide?
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide has a molecular weight of 466.56 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide is sourced from PubChem (CID 42673115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).