[4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone

C27H25F5N2O4S — CID 11854289

IUPAC[4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2F)c(C(=O)N2CCN(c3ccc(COCC(F)F)cc3F)CC2)c1
InChIInChI=1S/C27H25F5N2O4S/c1-39(36,37)19-4-6-20(21-5-3-18(28)13-23(21)29)22(14-19)27(35)34-10-8-33(9-11-34)25-7-2-17(12-24(25)30)15-38-16-26(31)32/h2-7,12-14,26H,8-11,15-16H2,1H3
InChIKeyHOFCZKQUDGFAQE-UHFFFAOYSA-N
MW568.56 g/mol
LogP4.92
Rot. Bonds8

About [4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone

[4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone (PubChem CID 11854289) has the molecular formula C27H25F5N2O4S and a molecular weight of 568.56 g/mol. Its IUPAC name is [4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone
PubChem CID11854289
Molecular FormulaC27H25F5N2O4S
Molecular Weight568.56 g/mol
Exact Mass568.15
IUPAC Name[4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2F)c(C(=O)N2CCN(c3ccc(COCC(F)F)cc3F)CC2)c1
InChIInChI=1S/C27H25F5N2O4S/c1-39(36,37)19-4-6-20(21-5-3-18(28)13-23(21)29)22(14-19)27(35)34-10-8-33(9-11-34)25-7-2-17(12-24(25)30)15-38-16-26(31)32/h2-7,12-14,26H,8-11,15-16H2,1H3
InChIKeyHOFCZKQUDGFAQE-UHFFFAOYSA-N
XLogP4.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822742
[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]methanone
CID 11853769
[4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11853528
[4-[4-(1-ethoxyethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822782
[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447773
[4-[4-(1,3-dihydroxypropyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 69248589
1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11856404
2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde
CID 87795771
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11857190
N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide
CID 59822703
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
CID 91177987
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone?
The IUPAC name of [4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone (CID 11854289) is [4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone.
What is the SMILES notation for [4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone?
The canonical SMILES for [4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone is CS(=O)(=O)c1ccc(-c2ccc(F)cc2F)c(C(=O)N2CCN(c3ccc(COCC(F)F)cc3F)CC2)c1.
What is the InChIKey of [4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone?
The InChIKey is HOFCZKQUDGFAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N2O4S/c1-39(36,37)19-4-6-20(21-5-3-18(28)13-23(21)29)22(14-19)27(35)34-10-8-33(9-11-34)25-7-2-17(12-24(25)30)15-38-16-26(31)32/h2-7,12-14,26H,8-11,15-16H2,1H3.
What are the key properties of [4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone?
[4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone has a molecular weight of 568.56 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 11854289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).