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

C27H33FN4O3 — CID 42673121

IUPAC5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)C2CCC2)ccc1N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C27H33FN4O3/c1-3-30(4-2)27(35)22-18-20(29-25(33)19-8-7-9-19)12-13-24(22)31-14-16-32(17-15-31)26(34)21-10-5-6-11-23(21)28/h5-6,10-13,18-19H,3-4,7-9,14-17H2,1-2H3,(H,29,33)
InChIKeyTUAQIRMBEABBEM-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.01
Rot. Bonds7

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

5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide (PubChem CID 42673121) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound Name5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
PubChem CID42673121
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)C2CCC2)ccc1N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C27H33FN4O3/c1-3-30(4-2)27(35)22-18-20(29-25(33)19-8-7-9-19)12-13-24(22)31-14-16-32(17-15-31)26(34)21-10-5-6-11-23(21)28/h5-6,10-13,18-19H,3-4,7-9,14-17H2,1-2H3,(H,29,33)
InChIKeyTUAQIRMBEABBEM-UHFFFAOYSA-N
XLogP4.01
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.01
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

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
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide
CID 42673115
5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678089
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42673096
5-(cyclopropanecarbonylamino)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 771581
2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide
CID 42676118
4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42675434
4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672082
N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42675412
N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide
CID 42673256
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide
CID 42671930

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide?
The IUPAC name of 5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide (CID 42673121) is 5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide.
What is the SMILES notation for 5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide?
The canonical SMILES for 5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide is CCN(CC)C(=O)c1cc(NC(=O)C2CCC2)ccc1N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide?
The InChIKey is TUAQIRMBEABBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-3-30(4-2)27(35)22-18-20(29-25(33)19-8-7-9-19)12-13-24(22)31-14-16-32(17-15-31)26(34)21-10-5-6-11-23(21)28/h5-6,10-13,18-19H,3-4,7-9,14-17H2,1-2H3,(H,29,33).
What are the key properties of 5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide?
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide has a molecular weight of 480.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 42673121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).