[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone

C28H28ClF3N2O3 — CID 98284901

IUPAC[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C28H28ClF3N2O3/c1-36-25-4-2-3-22(17-25)27(35)34-15-13-33(14-16-34)18-26(21-7-11-24(29)12-8-21)37-19-20-5-9-23(10-6-20)28(30,31)32/h2-12,17,26H,13-16,18-19H2,1H3/t26-/m1/s1
InChIKeyYAQBSYMRBSOFAS-AREMUKBSSA-N
MW532.99 g/mol
LogP6.08
Rot. Bonds8

About [4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone

[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 98284901) has the molecular formula C28H28ClF3N2O3 and a molecular weight of 532.99 g/mol. Its IUPAC name is [4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID98284901
Molecular FormulaC28H28ClF3N2O3
Molecular Weight532.99 g/mol
Exact Mass532.17
IUPAC Name[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C28H28ClF3N2O3/c1-36-25-4-2-3-22(17-25)27(35)34-15-13-33(14-16-34)18-26(21-7-11-24(29)12-8-21)37-19-20-5-9-23(10-6-20)28(30,31)32/h2-12,17,26H,13-16,18-19H2,1H3/t26-/m1/s1
InChIKeyYAQBSYMRBSOFAS-AREMUKBSSA-N
XLogP6.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.99
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 98330042
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 92769825
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769612
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 92771165
methyl 4-[[(1S)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772055
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46092299
2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone
CID 46092411
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92768950
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-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92761087
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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone (CID 98284901) is [4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of [4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is YAQBSYMRBSOFAS-AREMUKBSSA-N. The full InChI is InChI=1S/C28H28ClF3N2O3/c1-36-25-4-2-3-22(17-25)27(35)34-15-13-33(14-16-34)18-26(21-7-11-24(29)12-8-21)37-19-20-5-9-23(10-6-20)28(30,31)32/h2-12,17,26H,13-16,18-19H2,1H3/t26-/m1/s1.
What are the key properties of [4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 532.99 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 98284901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).