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

C30H35FN4O3 — CID 42709716

IUPACN-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C30H35FN4O3/c1-3-38-28-14-12-27(13-15-28)32-30(37)34-19-16-33(17-20-34)18-21-35(22-24-6-10-26(31)11-7-24)29(36)25-8-4-23(2)5-9-25/h4-15H,3,16-22H2,1-2H3,(H,32,37)
InChIKeyRKUZFUJHIPMUTQ-UHFFFAOYSA-N
MW518.63 g/mol
LogP5.02
Rot. Bonds9

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

N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide (PubChem CID 42709716) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
PubChem CID42709716
Molecular FormulaC30H35FN4O3
Molecular Weight518.63 g/mol
Exact Mass518.27
IUPAC NameN-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C30H35FN4O3/c1-3-38-28-14-12-27(13-15-28)32-30(37)34-19-16-33(17-20-34)18-21-35(22-24-6-10-26(31)11-7-24)29(36)25-8-4-23(2)5-9-25/h4-15H,3,16-22H2,1-2H3,(H,32,37)
InChIKeyRKUZFUJHIPMUTQ-UHFFFAOYSA-N
XLogP5.02
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 42710306
N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 42709715
N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 1061079
4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42709882
4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42709612
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide
CID 42709871
ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate
CID 42725061
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 3371076
ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate
CID 42709833
4-ethoxy-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779414
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 42710305
N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 42709697

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide (CID 42709716) is N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide is CCOc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide?
The InChIKey is RKUZFUJHIPMUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-3-38-28-14-12-27(13-15-28)32-30(37)34-19-16-33(17-20-34)18-21-35(22-24-6-10-26(31)11-7-24)29(36)25-8-4-23(2)5-9-25/h4-15H,3,16-22H2,1-2H3,(H,32,37).
What are the key properties of N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide?
N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide has a molecular weight of 518.63 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 42709716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).