3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one

C20H23F3N2O2S — CID 18914969

IUPAC3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCSCC2CN2CCCC2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H23F3N2O2S/c21-20(22,23)13-3-4-15-16(9-13)18(26)10-17(15)19(27)25-7-8-28-12-14(25)11-24-5-1-2-6-24/h3-4,9,14,17H,1-2,5-8,10-12H2
InChIKeyFPAMFQHSBVBEFU-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.42
Rot. Bonds3

About 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one

3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one (PubChem CID 18914969) has the molecular formula C20H23F3N2O2S and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
PubChem CID18914969
Molecular FormulaC20H23F3N2O2S
Molecular Weight412.48 g/mol
Exact Mass412.14
IUPAC Name3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCSCC2CN2CCCC2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H23F3N2O2S/c21-20(22,23)13-3-4-15-16(9-13)18(26)10-17(15)19(27)25-7-8-28-12-14(25)11-24-5-1-2-6-24/h3-4,9,14,17H,1-2,5-8,10-12H2
InChIKeyFPAMFQHSBVBEFU-UHFFFAOYSA-N
XLogP3.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-Oxo-2-((S)-2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethyl]-indan-1-one
CID 10359931
6-Methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 15730149
(5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18915119
6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18915006
(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18915064
5,6-Difluoro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915082
5,6-Difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915104
3-[2-(Pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 139777082
3-[3-(2-Iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 174251261
5,6-Difluoro-3-(3-methyl-3-pyrrolidin-1-ylthiomorpholine-4-carbonyl)-2,3-dihydroinden-1-one
CID 177712843
3-[2-(Pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 15132412
6-Methyl-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 15132413

Frequently Asked Questions

What is the IUPAC name of 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
The IUPAC name of 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one (CID 18914969) is 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one is O=C1CC(C(=O)N2CCSCC2CN2CCCC2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
The InChIKey is FPAMFQHSBVBEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2S/c21-20(22,23)13-3-4-15-16(9-13)18(26)10-17(15)19(27)25-7-8-28-12-14(25)11-24-5-1-2-6-24/h3-4,9,14,17H,1-2,5-8,10-12H2.
What are the key properties of 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one has a molecular weight of 412.48 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 18914969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).