1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone

C20H26F3NO3S — CID 58381318

IUPAC1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@H]1COCC[C@H]1N1CCCC1
InChIInChI=1S/C20H26F3NO3S/c1-26-17-10-14(20(21,22)23)11-18(28-2)19(17)16(25)9-13-12-27-8-5-15(13)24-6-3-4-7-24/h10-11,13,15H,3-9,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyHKRLISVFTJMOMH-DZGCQCFKSA-N
MW417.49 g/mol
LogP4.51
Rot. Bonds6

About 1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone

1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone (PubChem CID 58381318) has the molecular formula C20H26F3NO3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
PubChem CID58381318
Molecular FormulaC20H26F3NO3S
Molecular Weight417.49 g/mol
Exact Mass417.16
IUPAC Name1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@H]1COCC[C@H]1N1CCCC1
InChIInChI=1S/C20H26F3NO3S/c1-26-17-10-14(20(21,22)23)11-18(28-2)19(17)16(25)9-13-12-27-8-5-15(13)24-6-3-4-7-24/h10-11,13,15H,3-9,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyHKRLISVFTJMOMH-DZGCQCFKSA-N
XLogP4.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The IUPAC name of 1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone (CID 58381318) is 1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone.
What is the SMILES notation for 1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The canonical SMILES for 1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone is COc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@H]1COCC[C@H]1N1CCCC1.
What is the InChIKey of 1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The InChIKey is HKRLISVFTJMOMH-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H26F3NO3S/c1-26-17-10-14(20(21,22)23)11-18(28-2)19(17)16(25)9-13-12-27-8-5-15(13)24-6-3-4-7-24/h10-11,13,15H,3-9,12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of 1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone has a molecular weight of 417.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone is sourced from PubChem (CID 58381318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).