N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide

C30H33F3N4O5 — CID 42709830

IUPACN-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide
SMILESCOc1cc(C(=O)N(CCN2CCN(C(=O)Nc3ccc(F)cc3F)CC2)Cc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C30H33F3N4O5/c1-40-26-16-21(17-27(41-2)28(26)42-3)29(38)37(19-20-4-6-22(31)7-5-20)15-12-35-10-13-36(14-11-35)30(39)34-25-9-8-23(32)18-24(25)33/h4-9,16-18H,10-15,19H2,1-3H3,(H,34,39)
InChIKeyFPOOQPYXZQUUNG-UHFFFAOYSA-N
MW586.61 g/mol
LogP4.62
Rot. Bonds10

About N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide

N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide (PubChem CID 42709830) has the molecular formula C30H33F3N4O5 and a molecular weight of 586.61 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide
PubChem CID42709830
Molecular FormulaC30H33F3N4O5
Molecular Weight586.61 g/mol
Exact Mass586.24
IUPAC NameN-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide
SMILESCOc1cc(C(=O)N(CCN2CCN(C(=O)Nc3ccc(F)cc3F)CC2)Cc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C30H33F3N4O5/c1-40-26-16-21(17-27(41-2)28(26)42-3)29(38)37(19-20-4-6-22(31)7-5-20)15-12-35-10-13-36(14-11-35)30(39)34-25-9-8-23(32)18-24(25)33/h4-9,16-18H,10-15,19H2,1-3H3,(H,34,39)
InChIKeyFPOOQPYXZQUUNG-UHFFFAOYSA-N
XLogP4.62
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.61
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide with MolForge

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Related Compounds

ethyl 2-[[4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]acetate
CID 42709833
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
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
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 42710306
4-[2-(4-fluorophenyl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113109129
4-[2-[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42709882
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide
CID 42709871
4-[2-(3-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113110971
4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 42710311
1-(2,4-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 51579250

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide (CID 42709830) is N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide is COc1cc(C(=O)N(CCN2CCN(C(=O)Nc3ccc(F)cc3F)CC2)Cc2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide?
The InChIKey is FPOOQPYXZQUUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O5/c1-40-26-16-21(17-27(41-2)28(26)42-3)29(38)37(19-20-4-6-22(31)7-5-20)15-12-35-10-13-36(14-11-35)30(39)34-25-9-8-23(32)18-24(25)33/h4-9,16-18H,10-15,19H2,1-3H3,(H,34,39).
What are the key properties of N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide?
N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide has a molecular weight of 586.61 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 42709830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).