4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide

C25H31BrClN3O — CID 44567398

IUPAC4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide
SMILESO=C(NCC1CCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C25H31BrClN3O/c26-21-12-10-20(11-13-21)24(22-8-4-5-9-23(22)27)29-14-16-30(17-15-29)25(31)28-18-19-6-2-1-3-7-19/h4-5,8-13,19,24H,1-3,6-7,14-18H2,(H,28,31)
InChIKeyTXMCPXVAYLCZFB-UHFFFAOYSA-N
MW504.90 g/mol
LogP6.10
Rot. Bonds5

About 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide

4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide (PubChem CID 44567398) has the molecular formula C25H31BrClN3O and a molecular weight of 504.90 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide
PubChem CID44567398
Molecular FormulaC25H31BrClN3O
Molecular Weight504.90 g/mol
Exact Mass503.13
IUPAC Name4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide
SMILESO=C(NCC1CCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C25H31BrClN3O/c26-21-12-10-20(11-13-21)24(22-8-4-5-9-23(22)27)29-14-16-30(17-15-29)25(31)28-18-19-6-2-1-3-7-19/h4-5,8-13,19,24H,1-3,6-7,14-18H2,(H,28,31)
InChIKeyTXMCPXVAYLCZFB-UHFFFAOYSA-N
XLogP6.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.90
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-((4-Chlorophenyl)(2,4-dichlorophenyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44176908
1-[(4-Bromophenyl)(4-chlorophenyl)methyl]piperazine
CID 5171490
N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 11620221
N-Cyclohexyl-4-[(2,4-dichlorophenyl)(phenyl)methyl]-piperazine-1-carboxamide
CID 44177149
4-[(3-chlorophenyl)(2,4-dichlorophenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 44177371
N-cyclohexyl-4-((2,5-dichlorophenyl)(phenyl)methyl)piperazine-1-carboxamide
CID 44177475
4-[(4-bromo-2-fluorophenyl)(phenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 44177476
N-cyclohexyl-4-[(2,6-dichlorophenyl)(phenyl)methyl]piperazine-1-carboxamide
CID 44177477
4-[(2-chloro-4-fluorophenyl)(phenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 44177478
4-[(2-fluoro-4-chlorophenyl)(phenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 45277748
4-((4-Bromophenyl)(2-chlorophenyl)methyl)-Ncyclohexylpiperazine-1-carboxamide
CID 25113749
4-((2-Chlorophenyl)(4-chlorophenyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44560218

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide (CID 44567398) is 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide is O=C(NCC1CCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1.
What is the InChIKey of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide?
The InChIKey is TXMCPXVAYLCZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrClN3O/c26-21-12-10-20(11-13-21)24(22-8-4-5-9-23(22)27)29-14-16-30(17-15-29)25(31)28-18-19-6-2-1-3-7-19/h4-5,8-13,19,24H,1-3,6-7,14-18H2,(H,28,31).
What are the key properties of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide?
4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide has a molecular weight of 504.90 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 44567398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).