3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one

C17H22F3NO2S — CID 22671761

IUPAC3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC(S)CC1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C17H22F3NO2S/c1-10(2)3-17(22)21-7-13(24)5-12(21)9-23-8-11-4-15(19)16(20)6-14(11)18/h4,6,10,12-13,24H,3,5,7-9H2,1-2H3
InChIKeyLOMLBSKSTCEHIR-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.57
Rot. Bonds6

About 3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one

3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 22671761) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one
PubChem CID22671761
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Name3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC(S)CC1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C17H22F3NO2S/c1-10(2)3-17(22)21-7-13(24)5-12(21)9-23-8-11-4-15(19)16(20)6-14(11)18/h4,6,10,12-13,24H,3,5,7-9H2,1-2H3
InChIKeyLOMLBSKSTCEHIR-UHFFFAOYSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one (CID 22671761) is 3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one is CC(C)CC(=O)N1CC(S)CC1COCc1cc(F)c(F)cc1F.
What is the InChIKey of 3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is LOMLBSKSTCEHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-10(2)3-17(22)21-7-13(24)5-12(21)9-23-8-11-4-15(19)16(20)6-14(11)18/h4,6,10,12-13,24H,3,5,7-9H2,1-2H3.
What are the key properties of 3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one?
3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 361.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 22671761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).