N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide

C27H31FN4O3 — CID 42709871

IUPACN-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide
SMILESCCc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C27H31FN4O3/c1-2-21-7-11-24(12-8-21)29-27(34)31-16-13-30(14-17-31)15-18-32(26(33)25-4-3-19-35-25)20-22-5-9-23(28)10-6-22/h3-12,19H,2,13-18,20H2,1H3,(H,29,34)
InChIKeyPZQMWNPXQZOTBG-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.47
Rot. Bonds8

About N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide

N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide (PubChem CID 42709871) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide
PubChem CID42709871
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC NameN-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide
SMILESCCc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C27H31FN4O3/c1-2-21-7-11-24(12-8-21)29-27(34)31-16-13-30(14-17-31)15-18-32(26(33)25-4-3-19-35-25)20-22-5-9-23(28)10-6-22/h3-12,19H,2,13-18,20H2,1H3,(H,29,34)
InChIKeyPZQMWNPXQZOTBG-UHFFFAOYSA-N
XLogP4.47
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 3371076
N-[(4-fluorophenyl)methyl]-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]furan-2-carboxamide
CID 42709858
N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 42709716
4-[2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]ethyl]-N-phenylpiperazine-1-carboxamide
CID 42709554
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 42710306
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-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42709882
4-ethyl-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 4102871
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
N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide
CID 42711009

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide (CID 42709871) is N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide is CCc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide?
The InChIKey is PZQMWNPXQZOTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-2-21-7-11-24(12-8-21)29-27(34)31-16-13-30(14-17-31)15-18-32(26(33)25-4-3-19-35-25)20-22-5-9-23(28)10-6-22/h3-12,19H,2,13-18,20H2,1H3,(H,29,34).
What are the key properties of N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide?
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 42709871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).