[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone

C27H27ClF2N2O3 — CID 92771165

IUPAC[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
SMILESCOc1cccc(CO[C@@H](CN2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H27ClF2N2O3/c1-34-25-4-2-3-19(13-25)18-35-26(20-5-7-22(28)8-6-20)17-31-9-11-32(12-10-31)27(33)21-14-23(29)16-24(30)15-21/h2-8,13-16,26H,9-12,17-18H2,1H3/t26-/m0/s1
InChIKeyWAFNTPYDJMCIEA-SANMLTNESA-N
MW500.97 g/mol
LogP5.34
Rot. Bonds8

About [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone

[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone (PubChem CID 92771165) has the molecular formula C27H27ClF2N2O3 and a molecular weight of 500.97 g/mol. Its IUPAC name is [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
PubChem CID92771165
Molecular FormulaC27H27ClF2N2O3
Molecular Weight500.97 g/mol
Exact Mass500.17
IUPAC Name[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
SMILESCOc1cccc(CO[C@@H](CN2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H27ClF2N2O3/c1-34-25-4-2-3-19(13-25)18-35-26(20-5-7-22(28)8-6-20)17-31-9-11-32(12-10-31)27(33)21-14-23(29)16-24(30)15-21/h2-8,13-16,26H,9-12,17-18H2,1H3/t26-/m0/s1
InChIKeyWAFNTPYDJMCIEA-SANMLTNESA-N
XLogP5.34
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.97
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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
1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92761087
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone
CID 92771126
[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone
CID 46091185
[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 98284901
(2R)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770961
(2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770962
1-[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 46090441
[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 92771345
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92768950
4-[[(1R)-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771243

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone?
The IUPAC name of [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone (CID 92771165) is [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone.
What is the SMILES notation for [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone?
The canonical SMILES for [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone is COc1cccc(CO[C@@H](CN2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone?
The InChIKey is WAFNTPYDJMCIEA-SANMLTNESA-N. The full InChI is InChI=1S/C27H27ClF2N2O3/c1-34-25-4-2-3-19(13-25)18-35-26(20-5-7-22(28)8-6-20)17-31-9-11-32(12-10-31)27(33)21-14-23(29)16-24(30)15-21/h2-8,13-16,26H,9-12,17-18H2,1H3/t26-/m0/s1.
What are the key properties of [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone?
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone has a molecular weight of 500.97 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone is sourced from PubChem (CID 92771165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).