N-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide

C31H30ClN3O — CID 11663287

IUPACN-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H30ClN3O/c32-28-18-10-17-27(23-28)30(26-15-8-3-9-16-26)34-19-21-35(22-20-34)31(36)33-29(24-11-4-1-5-12-24)25-13-6-2-7-14-25/h1-18,23,29-30H,19-22H2,(H,33,36)
InChIKeyMTACWCHMAADIEZ-UHFFFAOYSA-N
MW496.05 g/mol
LogP6.55
Rot. Bonds6

About N-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide

N-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide (PubChem CID 11663287) has the molecular formula C31H30ClN3O and a molecular weight of 496.05 g/mol. Its IUPAC name is N-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
PubChem CID11663287
Molecular FormulaC31H30ClN3O
Molecular Weight496.05 g/mol
Exact Mass495.21
IUPAC NameN-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H30ClN3O/c32-28-18-10-17-27(23-28)30(26-15-8-3-9-16-26)34-19-21-35(22-20-34)31(36)33-29(24-11-4-1-5-12-24)25-13-6-2-7-14-25/h1-18,23,29-30H,19-22H2,(H,33,36)
InChIKeyMTACWCHMAADIEZ-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-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide?
The IUPAC name of N-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide (CID 11663287) is N-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide?
The canonical SMILES for N-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1.
What is the InChIKey of N-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide?
The InChIKey is MTACWCHMAADIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O/c32-28-18-10-17-27(23-28)30(26-15-8-3-9-16-26)34-19-21-35(22-20-34)31(36)33-29(24-11-4-1-5-12-24)25-13-6-2-7-14-25/h1-18,23,29-30H,19-22H2,(H,33,36).
What are the key properties of N-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide?
N-benzhydryl-4-[(3-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-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide is sourced from PubChem (CID 11663287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).