N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide

C31H30ClN3O — CID 11620221

IUPACN-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1
InChIInChI=1S/C31H30ClN3O/c32-28-19-11-10-18-27(28)30(26-16-8-3-9-17-26)34-20-22-35(23-21-34)31(36)33-29(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-19,29-30H,20-23H2,(H,33,36)
InChIKeyUZBVUMAEAIQRKF-UHFFFAOYSA-N
MW496.05 g/mol
LogP6.55
Rot. Bonds6

About N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide

N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide (PubChem CID 11620221) has the molecular formula C31H30ClN3O and a molecular weight of 496.05 g/mol. Its IUPAC name is N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
PubChem CID11620221
Molecular FormulaC31H30ClN3O
Molecular Weight496.05 g/mol
Exact Mass495.21
IUPAC NameN-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1
InChIInChI=1S/C31H30ClN3O/c32-28-19-11-10-18-27(28)30(26-16-8-3-9-17-26)34-20-22-35(23-21-34)31(36)33-29(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-19,29-30H,20-23H2,(H,33,36)
InChIKeyUZBVUMAEAIQRKF-UHFFFAOYSA-N
XLogP6.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide?
The IUPAC name of N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide (CID 11620221) is N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide?
The canonical SMILES for N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1.
What is the InChIKey of N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide?
The InChIKey is UZBVUMAEAIQRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O/c32-28-19-11-10-18-27(28)30(26-16-8-3-9-17-26)34-20-22-35(23-21-34)31(36)33-29(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-19,29-30H,20-23H2,(H,33,36).
What are the key properties of N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide?
N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide has a molecular weight of 496.05 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide is sourced from PubChem (CID 11620221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).