[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone

C22H21F7N2O4S — CID 87668531

IUPAC[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
SMILESCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)c(F)c2)CC1)C(F)(F)F
InChIInChI=1S/C22H21F7N2O4S/c1-13(21(24,25)26)35-19-6-4-15(36(2,33)34)12-16(19)20(32)31-9-7-30(8-10-31)14-3-5-17(18(23)11-14)22(27,28)29/h3-6,11-13H,7-10H2,1-2H3
InChIKeyNEXCSWMRGJGJEG-UHFFFAOYSA-N
MW542.47 g/mol
LogP4.54
Rot. Bonds5

About [4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone

[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone (PubChem CID 87668531) has the molecular formula C22H21F7N2O4S and a molecular weight of 542.47 g/mol. Its IUPAC name is [4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
PubChem CID87668531
Molecular FormulaC22H21F7N2O4S
Molecular Weight542.47 g/mol
Exact Mass542.11
IUPAC Name[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
SMILESCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)c(F)c2)CC1)C(F)(F)F
InChIInChI=1S/C22H21F7N2O4S/c1-13(21(24,25)26)35-19-6-4-15(36(2,33)34)12-16(19)20(32)31-9-7-30(8-10-31)14-3-5-17(18(23)11-14)22(27,28)29/h3-6,11-13H,7-10H2,1-2H3
InChIKeyNEXCSWMRGJGJEG-UHFFFAOYSA-N
XLogP4.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 176947675
1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11282648
2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde
CID 11190100
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 11699386
[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-(3,4,5-trifluoro-6-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 87768019
2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal
CID 174500942
2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 141255629
(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone
CID 141375508
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 91296311
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 11540267
5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 150772817
[4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone
CID 69324881

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone?
The IUPAC name of [4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone (CID 87668531) is [4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone.
What is the SMILES notation for [4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone?
The canonical SMILES for [4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone is CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)c(F)c2)CC1)C(F)(F)F.
What is the InChIKey of [4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone?
The InChIKey is NEXCSWMRGJGJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F7N2O4S/c1-13(21(24,25)26)35-19-6-4-15(36(2,33)34)12-16(19)20(32)31-9-7-30(8-10-31)14-3-5-17(18(23)11-14)22(27,28)29/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of [4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone?
[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone has a molecular weight of 542.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone is sourced from PubChem (CID 87668531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).