4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide

C29H31ClF3N3O3 — CID 98383486

IUPAC4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccccc1CNC(=O)N1CCN(C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31ClF3N3O3/c1-38-26-5-3-2-4-23(26)18-34-28(37)36-16-14-35(15-17-36)19-27(22-8-12-25(30)13-9-22)39-20-21-6-10-24(11-7-21)29(31,32)33/h2-13,27H,14-20H2,1H3,(H,34,37)/t27-/m0/s1
InChIKeyFXZFQMIDRYHCQZ-MHZLTWQESA-N
MW562.03 g/mol
LogP6.15
Rot. Bonds9

About 4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide

4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 98383486) has the molecular formula C29H31ClF3N3O3 and a molecular weight of 562.03 g/mol. Its IUPAC name is 4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID98383486
Molecular FormulaC29H31ClF3N3O3
Molecular Weight562.03 g/mol
Exact Mass561.20
IUPAC Name4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccccc1CNC(=O)N1CCN(C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31ClF3N3O3/c1-38-26-5-3-2-4-23(26)18-34-28(37)36-16-14-35(15-17-36)19-27(22-8-12-25(30)13-9-22)39-20-21-6-10-24(11-7-21)29(31,32)33/h2-13,27H,14-20H2,1H3,(H,34,37)/t27-/m0/s1
InChIKeyFXZFQMIDRYHCQZ-MHZLTWQESA-N
XLogP6.15
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.03
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide
CID 92771218
4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 98403117
4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 98402858
1-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 98330127
methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate
CID 98408651
1-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 98284930
[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 98284901
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]-4-methylpentan-1-one
CID 92762057
1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 92771925
4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 46099146
2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone
CID 46092411

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide (CID 98383486) is 4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide is COc1ccccc1CNC(=O)N1CCN(C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is FXZFQMIDRYHCQZ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31ClF3N3O3/c1-38-26-5-3-2-4-23(26)18-34-28(37)36-16-14-35(15-17-36)19-27(22-8-12-25(30)13-9-22)39-20-21-6-10-24(11-7-21)29(31,32)33/h2-13,27H,14-20H2,1H3,(H,34,37)/t27-/m0/s1.
What are the key properties of 4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide?
4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 562.03 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 98383486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).