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

C27H28Cl2FN5O2 — CID 42709979

IUPACN-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C27H28Cl2FN5O2/c28-21-6-10-24(11-7-21)31-26(36)34-15-12-33(13-16-34)14-17-35(19-20-4-8-23(30)9-5-20)27(37)32-25-3-1-2-22(29)18-25/h1-11,18H,12-17,19H2,(H,31,36)(H,32,37)
InChIKeyVZURWTPEWYAYJK-UHFFFAOYSA-N
MW544.46 g/mol
LogP6.02
Rot. Bonds7

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

N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 42709979) has the molecular formula C27H28Cl2FN5O2 and a molecular weight of 544.46 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
PubChem CID42709979
Molecular FormulaC27H28Cl2FN5O2
Molecular Weight544.46 g/mol
Exact Mass543.16
IUPAC NameN-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C27H28Cl2FN5O2/c28-21-6-10-24(11-7-21)31-26(36)34-15-12-33(13-16-34)14-17-35(19-20-4-8-23(30)9-5-20)27(37)32-25-3-1-2-22(29)18-25/h1-11,18H,12-17,19H2,(H,31,36)(H,32,37)
InChIKeyVZURWTPEWYAYJK-UHFFFAOYSA-N
XLogP6.02
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 1061123
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 42709985
N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 42710309
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 42710305
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
N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
CID 42709975
4-[2-(4-chlorophenyl)ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113109928
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 3371076
N-(3-chlorophenyl)-4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carboxamide
CID 23794104
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide
CID 42709871
3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 4184098

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide (CID 42709979) is N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide?
The InChIKey is VZURWTPEWYAYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2FN5O2/c28-21-6-10-24(11-7-21)31-26(36)34-15-12-33(13-16-34)14-17-35(19-20-4-8-23(30)9-5-20)27(37)32-25-3-1-2-22(29)18-25/h1-11,18H,12-17,19H2,(H,31,36)(H,32,37).
What are the key properties of N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 544.46 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 42709979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).