N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide

C23H27ClF3N3O — CID 44567377

IUPACN-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C23H27ClF3N3O/c1-22(2,3)28-21(31)30-14-12-29(13-15-30)20(16-8-10-17(24)11-9-16)18-6-4-5-7-19(18)23(25,26)27/h4-11,20H,12-15H2,1-3H3,(H,28,31)
InChIKeyDSQRJZAYFRQLGZ-UHFFFAOYSA-N
MW453.94 g/mol
LogP5.57
Rot. Bonds3

About N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide

N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 44567377) has the molecular formula C23H27ClF3N3O and a molecular weight of 453.94 g/mol. Its IUPAC name is N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID44567377
Molecular FormulaC23H27ClF3N3O
Molecular Weight453.94 g/mol
Exact Mass453.18
IUPAC NameN-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C23H27ClF3N3O/c1-22(2,3)28-21(31)30-14-12-29(13-15-30)20(16-8-10-17(24)11-9-16)18-6-4-5-7-19(18)23(25,26)27/h4-11,20H,12-15H2,1-3H3,(H,28,31)
InChIKeyDSQRJZAYFRQLGZ-UHFFFAOYSA-N
XLogP5.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.94
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Vestipitant
CID 9832383
1-(1-Benzyl-piperidin-4-yl)-4-(4-chloro-phenyl)-5-methyl-1,3-dihydro-imidazol-2-one
CID 10643588
(2S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 24969353
N-(4-chlorophenethyl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 42643589
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365
4-((4-Chlorophenyl)(2,4-dichlorophenyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44176908
N-Cyclohexyl-4-[(2,4-dichlorophenyl)(p-tolyl)methyl]piperazine-1-carboxamide
CID 44177373
N-cyclohexyl-4-[(S)-(2,4-dichlorophenyl)-(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 56930624
[6-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
CID 46224928
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 9826304
N-benzhydryl-4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 11526129
3-(1-(3-Chlorobenzyl)-piperidin-4-yl)-5-phenyl-5-cyclohexyl-imidazolidin-2-one
CID 16124705

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide (CID 44567377) is N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide is CC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is DSQRJZAYFRQLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N3O/c1-22(2,3)28-21(31)30-14-12-29(13-15-30)20(16-8-10-17(24)11-9-16)18-6-4-5-7-19(18)23(25,26)27/h4-11,20H,12-15H2,1-3H3,(H,28,31).
What are the key properties of N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 453.94 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 44567377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).