N-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide

C33H32F3N3O2 — CID 11541346

IUPACN-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCOc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(C(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C33H32F3N3O2/c1-41-29-18-14-27(15-19-29)31(26-12-16-28(17-13-26)33(34,35)36)38-20-22-39(23-21-38)32(40)37-30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,30-31H,20-23H2,1H3,(H,37,40)
InChIKeyUEVQMSYVASHCJG-UHFFFAOYSA-N
MW559.63 g/mol
LogP6.92
Rot. Bonds7

About N-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide

N-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 11541346) has the molecular formula C33H32F3N3O2 and a molecular weight of 559.63 g/mol. Its IUPAC name is N-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID11541346
Molecular FormulaC33H32F3N3O2
Molecular Weight559.63 g/mol
Exact Mass559.24
IUPAC NameN-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCOc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(C(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C33H32F3N3O2/c1-41-29-18-14-27(15-19-29)31(26-12-16-28(17-13-26)33(34,35)36)38-20-22-39(23-21-38)32(40)37-30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,30-31H,20-23H2,1H3,(H,37,40)
InChIKeyUEVQMSYVASHCJG-UHFFFAOYSA-N
XLogP6.92
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide (CID 11541346) is N-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide is COc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(C(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is UEVQMSYVASHCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O2/c1-41-29-18-14-27(15-19-29)31(26-12-16-28(17-13-26)33(34,35)36)38-20-22-39(23-21-38)32(40)37-30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,30-31H,20-23H2,1H3,(H,37,40).
What are the key properties of N-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
N-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 11541346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).