4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide

C29H32ClFN4O3 — CID 42710306

IUPAC4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C29H32ClFN4O3/c1-2-38-27-12-10-26(11-13-27)32-29(37)34-17-14-33(15-18-34)16-19-35(21-22-6-8-25(31)9-7-22)28(36)23-4-3-5-24(30)20-23/h3-13,20H,2,14-19,21H2,1H3,(H,32,37)
InChIKeyCGARDOKFIKAUSN-UHFFFAOYSA-N
MW539.05 g/mol
LogP5.37
Rot. Bonds9

About 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide

4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide (PubChem CID 42710306) has the molecular formula C29H32ClFN4O3 and a molecular weight of 539.05 g/mol. Its IUPAC name is 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
PubChem CID42710306
Molecular FormulaC29H32ClFN4O3
Molecular Weight539.05 g/mol
Exact Mass538.21
IUPAC Name4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C29H32ClFN4O3/c1-2-38-27-12-10-26(11-13-27)32-29(37)34-17-14-33(15-18-34)16-19-35(21-22-6-8-25(31)9-7-22)28(36)23-4-3-5-24(30)20-23/h3-13,20H,2,14-19,21H2,1H3,(H,32,37)
InChIKeyCGARDOKFIKAUSN-UHFFFAOYSA-N
XLogP5.37
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.05
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 42709716
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 42710305
N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
CID 42709979
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 1061123
N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 42710309
4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42709882
N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide
CID 42725141
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide
CID 42709871
3-chloro-N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42725148
4-[(4-chlorophenyl)methyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 6470193
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 3371076
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 42709985

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide (CID 42710306) is 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide is CCOc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is CGARDOKFIKAUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O3/c1-2-38-27-12-10-26(11-13-27)32-29(37)34-17-14-33(15-18-34)16-19-35(21-22-6-8-25(31)9-7-22)28(36)23-4-3-5-24(30)20-23/h3-13,20H,2,14-19,21H2,1H3,(H,32,37).
What are the key properties of 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide?
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 539.05 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42710306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).