N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide

C31H29Cl2N3O — CID 11512086

IUPACN-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C31H29Cl2N3O/c32-27-18-10-17-26(28(27)33)30(25-15-8-3-9-16-25)35-19-21-36(22-20-35)31(37)34-29(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-18,29-30H,19-22H2,(H,34,37)
InChIKeyJJWWPFHYFYVBMO-UHFFFAOYSA-N
MW530.50 g/mol
LogP7.20
Rot. Bonds6

About N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide

N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide (PubChem CID 11512086) has the molecular formula C31H29Cl2N3O and a molecular weight of 530.50 g/mol. Its IUPAC name is N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide
PubChem CID11512086
Molecular FormulaC31H29Cl2N3O
Molecular Weight530.50 g/mol
Exact Mass529.17
IUPAC NameN-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C31H29Cl2N3O/c32-27-18-10-17-26(28(27)33)30(25-15-8-3-9-16-25)35-19-21-36(22-20-35)31(37)34-29(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-18,29-30H,19-22H2,(H,34,37)
InChIKeyJJWWPFHYFYVBMO-UHFFFAOYSA-N
XLogP7.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide?
The IUPAC name of N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide (CID 11512086) is N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide?
The canonical SMILES for N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide?
The InChIKey is JJWWPFHYFYVBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O/c32-27-18-10-17-26(28(27)33)30(25-15-8-3-9-16-25)35-19-21-36(22-20-35)31(37)34-29(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-18,29-30H,19-22H2,(H,34,37).
What are the key properties of N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide?
N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide has a molecular weight of 530.50 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide is sourced from PubChem (CID 11512086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).