4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide

C27H27ClF3N3O2 — CID 92771218

IUPAC4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H27ClF3N3O2/c28-23-12-8-21(9-13-23)25(36-19-20-6-10-22(11-7-20)27(29,30)31)18-33-14-16-34(17-15-33)26(35)32-24-4-2-1-3-5-24/h1-13,25H,14-19H2,(H,32,35)/t25-/m1/s1
InChIKeyIVXIBPJKKQPXIK-RUZDIDTESA-N
MW517.98 g/mol
LogP6.47
Rot. Bonds7

About 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide

4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 92771218) has the molecular formula C27H27ClF3N3O2 and a molecular weight of 517.98 g/mol. Its IUPAC name is 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide
PubChem CID92771218
Molecular FormulaC27H27ClF3N3O2
Molecular Weight517.98 g/mol
Exact Mass517.17
IUPAC Name4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H27ClF3N3O2/c28-23-12-8-21(9-13-23)25(36-19-20-6-10-22(11-7-20)27(29,30)31)18-33-14-16-34(17-15-33)26(35)32-24-4-2-1-3-5-24/h1-13,25H,14-19H2,(H,32,35)/t25-/m1/s1
InChIKeyIVXIBPJKKQPXIK-RUZDIDTESA-N
XLogP6.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.98
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 98402858
4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 98403117
1-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 98284930
4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 98383486
methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate
CID 98408651
2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone
CID 46092411
1-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 98330127
[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 98330042
1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-4-methylpentan-1-one
CID 92762057
1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-methylpentan-1-one
CID 46090348
1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 92771925
[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 98284901

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide (CID 92771218) is 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is IVXIBPJKKQPXIK-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27ClF3N3O2/c28-23-12-8-21(9-13-23)25(36-19-20-6-10-22(11-7-20)27(29,30)31)18-33-14-16-34(17-15-33)26(35)32-24-4-2-1-3-5-24/h1-13,25H,14-19H2,(H,32,35)/t25-/m1/s1.
What are the key properties of 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide?
4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 517.98 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 92771218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).