3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one

C20H29F3N2OS — CID 95787705

IUPAC3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCCN(C[C@H]1CCN(C(=O)CCSc2ccc(C)c(C)c2)C1)CC(F)(F)F
InChIInChI=1S/C20H29F3N2OS/c1-4-24(14-20(21,22)23)12-17-7-9-25(13-17)19(26)8-10-27-18-6-5-15(2)16(3)11-18/h5-6,11,17H,4,7-10,12-14H2,1-3H3/t17-/m1/s1
InChIKeyMOAUOWRFLVVQNK-QGZVFWFLSA-N
MW402.53 g/mol
LogP4.52
Rot. Bonds8

About 3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one

3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95787705) has the molecular formula C20H29F3N2OS and a molecular weight of 402.53 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID95787705
Molecular FormulaC20H29F3N2OS
Molecular Weight402.53 g/mol
Exact Mass402.20
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCCN(C[C@H]1CCN(C(=O)CCSc2ccc(C)c(C)c2)C1)CC(F)(F)F
InChIInChI=1S/C20H29F3N2OS/c1-4-24(14-20(21,22)23)12-17-7-9-25(13-17)19(26)8-10-27-18-6-5-15(2)16(3)11-18/h5-6,11,17H,4,7-10,12-14H2,1-3H3/t17-/m1/s1
InChIKeyMOAUOWRFLVVQNK-QGZVFWFLSA-N
XLogP4.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one (CID 95787705) is 3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one is CCN(C[C@H]1CCN(C(=O)CCSc2ccc(C)c(C)c2)C1)CC(F)(F)F.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is MOAUOWRFLVVQNK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29F3N2OS/c1-4-24(14-20(21,22)23)12-17-7-9-25(13-17)19(26)8-10-27-18-6-5-15(2)16(3)11-18/h5-6,11,17H,4,7-10,12-14H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one?
3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 402.53 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95787705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).