[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C22H21F6NO4S — CID 24780643

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C22H21F6NO4S/c1-13(21(23,24)25)33-19-8-7-17(34(2,31)32)11-18(19)20(30)29-10-9-15(12-29)14-3-5-16(6-4-14)22(26,27)28/h3-8,11,13,15H,9-10,12H2,1-2H3/t13-,15?/m0/s1
InChIKeyJXOLTMBEMFKQOL-CFMCSPIPSA-N
MW509.47 g/mol
LogP5.07
Rot. Bonds5

About [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 24780643) has the molecular formula C22H21F6NO4S and a molecular weight of 509.47 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID24780643
Molecular FormulaC22H21F6NO4S
Molecular Weight509.47 g/mol
Exact Mass509.11
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C22H21F6NO4S/c1-13(21(23,24)25)33-19-8-7-17(34(2,31)32)11-18(19)20(30)29-10-9-15(12-29)14-3-5-16(6-4-14)22(26,27)28/h3-8,11,13,15H,9-10,12H2,1-2H3/t13-,15?/m0/s1
InChIKeyJXOLTMBEMFKQOL-CFMCSPIPSA-N
XLogP5.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 24780643) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)C1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is JXOLTMBEMFKQOL-CFMCSPIPSA-N. The full InChI is InChI=1S/C22H21F6NO4S/c1-13(21(23,24)25)33-19-8-7-17(34(2,31)32)11-18(19)20(30)29-10-9-15(12-29)14-3-5-16(6-4-14)22(26,27)28/h3-8,11,13,15H,9-10,12H2,1-2H3/t13-,15?/m0/s1.
What are the key properties of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 509.47 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 24780643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).