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

C25H31BrClN3O — CID 44567397

IUPAC4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide
SMILESO=C(NC1CCCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C25H31BrClN3O/c26-20-13-11-19(12-14-20)24(22-9-5-6-10-23(22)27)29-15-17-30(18-16-29)25(31)28-21-7-3-1-2-4-8-21/h5-6,9-14,21,24H,1-4,7-8,15-18H2,(H,28,31)
InChIKeyOQNYYUBHUMEXNC-UHFFFAOYSA-N
MW504.90 g/mol
LogP6.24
Rot. Bonds4

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

4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide (PubChem CID 44567397) 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-cycloheptylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide
PubChem CID44567397
Molecular FormulaC25H31BrClN3O
Molecular Weight504.90 g/mol
Exact Mass503.13
IUPAC Name4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide
SMILESO=C(NC1CCCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C25H31BrClN3O/c26-20-13-11-19(12-14-20)24(22-9-5-6-10-23(22)27)29-15-17-30(18-16-29)25(31)28-21-7-3-1-2-4-8-21/h5-6,9-14,21,24H,1-4,7-8,15-18H2,(H,28,31)
InChIKeyOQNYYUBHUMEXNC-UHFFFAOYSA-N
XLogP6.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.90
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-Bromophenyl)(4-chlorophenyl)methyl]piperazine
CID 5171490
N-Butyl-4-[(2,4-dichlorophenyl)(phenyl)methyl]piperazine-1-carboxamide
CID 44177148
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-((4-Bromophenyl)(2-chlorophenyl)methyl)-Ncyclohexylpiperazine-1-carboxamide
CID 25113749
4-((2-Chlorophenyl)(4-chlorophenyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44560218
4-((2-Chlorophenyl)(4-chlorophenyl)methyl)-N-cycloheptylpiperazine-1-carboxamide
CID 44560219
4-((4-Chlorophenyl)(2,4-dichlorophenyl)methyl)-N-cycloheptylpiperazine-1-carboxamide
CID 44560232
4-((2-Chlorophenyl)(4-chlorophenyl)methyl)-N-(cyclohexylmethyl)piperazine-1-carboxamide
CID 44560240
N-tert-Butyl-4-((2-chlorophenyl)(4-chlorophenyl)-methyl)piperazine-1-carboxamide
CID 44560241
4-((4-Bromophenyl)(2-chlorophenyl)methyl)-N-(cyclohexylmethyl)piperazine-1-carboxamide
CID 44567398

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide?
The IUPAC name of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide (CID 44567397) is 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide is O=C(NC1CCCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1.
What is the InChIKey of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide?
The InChIKey is OQNYYUBHUMEXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrClN3O/c26-20-13-11-19(12-14-20)24(22-9-5-6-10-23(22)27)29-15-17-30(18-16-29)25(31)28-21-7-3-1-2-4-8-21/h5-6,9-14,21,24H,1-4,7-8,15-18H2,(H,28,31).
What are the key properties of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide?
4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide has a molecular weight of 504.90 g/mol, XLogP of 6.24, 4 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-cycloheptylpiperazine-1-carboxamide is sourced from PubChem (CID 44567397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).