4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

C27H37FN4O3 — CID 42709882

IUPAC4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H37FN4O3/c1-27(2,3)19-25(33)32(20-21-5-7-22(28)8-6-21)18-15-30-13-16-31(17-14-30)26(34)29-23-9-11-24(35-4)12-10-23/h5-12H,13-20H2,1-4H3,(H,29,34)
InChIKeySOGAIVGWNPYHDQ-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.45
Rot. Bonds8

About 4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 42709882) has the molecular formula C27H37FN4O3 and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
PubChem CID42709882
Molecular FormulaC27H37FN4O3
Molecular Weight484.62 g/mol
Exact Mass484.28
IUPAC Name4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H37FN4O3/c1-27(2,3)19-25(33)32(20-21-5-7-22(28)8-6-21)18-15-30-13-16-31(17-14-30)26(34)29-23-9-11-24(35-4)12-10-23/h5-12H,13-20H2,1-4H3,(H,29,34)
InChIKeySOGAIVGWNPYHDQ-UHFFFAOYSA-N
XLogP4.45
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42709612
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-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 42710306
4-[2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]ethyl]-N-phenylpiperazine-1-carboxamide
CID 42709554
N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 42709715
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide
CID 42709871
N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
CID 42709975
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 3371076
N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
CID 42709979
N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide
CID 42711009
methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113109144
4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-phenylacetyl)amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42725561

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (CID 42709882) is 4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)CC(C)(C)C)CC2)cc1.
What is the InChIKey of 4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is SOGAIVGWNPYHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O3/c1-27(2,3)19-25(33)32(20-21-5-7-22(28)8-6-21)18-15-30-13-16-31(17-14-30)26(34)29-23-9-11-24(35-4)12-10-23/h5-12H,13-20H2,1-4H3,(H,29,34).
What are the key properties of 4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 484.62 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42709882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).