N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide

C29H32F3N3O — CID 69150558

IUPACN,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(Cc2ccc(-c3ccccc3C(F)(F)F)cc2)CC1c1ccccc1
InChIInChI=1S/C29H32F3N3O/c1-3-34(4-2)28(36)35-19-18-33(21-27(35)24-10-6-5-7-11-24)20-22-14-16-23(17-15-22)25-12-8-9-13-26(25)29(30,31)32/h5-17,27H,3-4,18-21H2,1-2H3
InChIKeyPFDPVZVJEHHFLC-UHFFFAOYSA-N
MW495.59 g/mol
LogP6.69
Rot. Bonds6

About N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide

N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide (PubChem CID 69150558) has the molecular formula C29H32F3N3O and a molecular weight of 495.59 g/mol. Its IUPAC name is N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide
PubChem CID69150558
Molecular FormulaC29H32F3N3O
Molecular Weight495.59 g/mol
Exact Mass495.25
IUPAC NameN,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(Cc2ccc(-c3ccccc3C(F)(F)F)cc2)CC1c1ccccc1
InChIInChI=1S/C29H32F3N3O/c1-3-34(4-2)28(36)35-19-18-33(21-27(35)24-10-6-5-7-11-24)20-22-14-16-23(17-15-22)25-12-8-9-13-26(25)29(30,31)32/h5-17,27H,3-4,18-21H2,1-2H3
InChIKeyPFDPVZVJEHHFLC-UHFFFAOYSA-N
XLogP6.69
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide (CID 69150558) is N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(Cc2ccc(-c3ccccc3C(F)(F)F)cc2)CC1c1ccccc1.
What is the InChIKey of N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is PFDPVZVJEHHFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O/c1-3-34(4-2)28(36)35-19-18-33(21-27(35)24-10-6-5-7-11-24)20-22-14-16-23(17-15-22)25-12-8-9-13-26(25)29(30,31)32/h5-17,27H,3-4,18-21H2,1-2H3.
What are the key properties of N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide?
N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 495.59 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 69150558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).