[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone

C21H20F6N2O4S — CID 89404051

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(c2cccc(C(F)(F)F)n2)C1)C(F)(F)F
InChIInChI=1S/C21H20F6N2O4S/c1-12(20(22,23)24)33-17-7-6-14(34(2,31)32)10-15(17)19(30)29-9-8-13(11-29)16-4-3-5-18(28-16)21(25,26)27/h3-7,10,12-13H,8-9,11H2,1-2H3/t12-,13?/m0/s1
InChIKeyXHNIRPADBCXRKS-UEWDXFNNSA-N
MW510.46 g/mol
LogP4.46
Rot. Bonds5

About [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone (PubChem CID 89404051) has the molecular formula C21H20F6N2O4S and a molecular weight of 510.46 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone
PubChem CID89404051
Molecular FormulaC21H20F6N2O4S
Molecular Weight510.46 g/mol
Exact Mass510.10
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(c2cccc(C(F)(F)F)n2)C1)C(F)(F)F
InChIInChI=1S/C21H20F6N2O4S/c1-12(20(22,23)24)33-17-7-6-14(34(2,31)32)10-15(17)19(30)29-9-8-13(11-29)16-4-3-5-18(28-16)21(25,26)27/h3-7,10,12-13H,8-9,11H2,1-2H3/t12-,13?/m0/s1
InChIKeyXHNIRPADBCXRKS-UEWDXFNNSA-N
XLogP4.46
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone (CID 89404051) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(c2cccc(C(F)(F)F)n2)C1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone?
The InChIKey is XHNIRPADBCXRKS-UEWDXFNNSA-N. The full InChI is InChI=1S/C21H20F6N2O4S/c1-12(20(22,23)24)33-17-7-6-14(34(2,31)32)10-15(17)19(30)29-9-8-13(11-29)16-4-3-5-18(28-16)21(25,26)27/h3-7,10,12-13H,8-9,11H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone has a molecular weight of 510.46 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 89404051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).