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

C27H28ClFN2O3 — CID 92769825

IUPAC[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCOc1cccc(CO[C@H](CN2CCN(C(=O)c3cccc(F)c3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H28ClFN2O3/c1-33-25-7-2-4-20(16-25)19-34-26(21-8-10-23(28)11-9-21)18-30-12-14-31(15-13-30)27(32)22-5-3-6-24(29)17-22/h2-11,16-17,26H,12-15,18-19H2,1H3/t26-/m1/s1
InChIKeyZSRKYMJBCLGETO-AREMUKBSSA-N
MW482.98 g/mol
LogP5.20
Rot. Bonds8

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

[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 92769825) has the molecular formula C27H28ClFN2O3 and a molecular weight of 482.98 g/mol. Its IUPAC name is [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID92769825
Molecular FormulaC27H28ClFN2O3
Molecular Weight482.98 g/mol
Exact Mass482.18
IUPAC Name[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCOc1cccc(CO[C@H](CN2CCN(C(=O)c3cccc(F)c3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H28ClFN2O3/c1-33-25-7-2-4-20(16-25)19-34-26(21-8-10-23(28)11-9-21)18-30-12-14-31(15-13-30)27(32)22-5-3-6-24(29)17-22/h2-11,16-17,26H,12-15,18-19H2,1H3/t26-/m1/s1
InChIKeyZSRKYMJBCLGETO-AREMUKBSSA-N
XLogP5.20
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.98
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 92771165
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769612
[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 98284901
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92768950
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-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 92771345
(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-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 46099106

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone (CID 92769825) is [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone is COc1cccc(CO[C@H](CN2CCN(C(=O)c3cccc(F)c3)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is ZSRKYMJBCLGETO-AREMUKBSSA-N. The full InChI is InChI=1S/C27H28ClFN2O3/c1-33-25-7-2-4-20(16-25)19-34-26(21-8-10-23(28)11-9-21)18-30-12-14-31(15-13-30)27(32)22-5-3-6-24(29)17-22/h2-11,16-17,26H,12-15,18-19H2,1H3/t26-/m1/s1.
What are the key properties of [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 482.98 g/mol, XLogP of 5.20, 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-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 92769825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).