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

C21H25F3N2O2 — CID 139777082

IUPAC3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCCCC2CN2CCCC2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)14-6-7-16-17(11-14)19(27)12-18(16)20(28)26-10-2-1-5-15(26)13-25-8-3-4-9-25/h6-7,11,15,18H,1-5,8-10,12-13H2
InChIKeyAURRADMMEMARFQ-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.85
Rot. Bonds3

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

3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one (PubChem CID 139777082) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
PubChem CID139777082
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCCCC2CN2CCCC2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)14-6-7-16-17(11-14)19(27)12-18(16)20(28)26-10-2-1-5-15(26)13-25-8-3-4-9-25/h6-7,11,15,18H,1-5,8-10,12-13H2
InChIKeyAURRADMMEMARFQ-UHFFFAOYSA-N
XLogP3.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-Oxo-2-((S)-2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethyl]-indan-1-one
CID 10359931
2-[2-Oxo-2-((S)-2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethyl]-6,7,8,9-tetrahydro-benzocyclohepten-5-one
CID 10021967
6-Methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 15730149
N-(2-(2,4-difluorophenyl)-1-{1-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylpropanamide
CID 45171343
N-(2-(2,4-difluorophenyl)-1-{1-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylcyclopropanecarboxamide
CID 45248554
N-[(2R)-6-acetyl-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide
CID 11330813
3-[3-(Pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 18914969
5,6-Difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915104
1-(7-acetyl-4,5-dihydro-1H-1,5-methanobenzo[d]azepin-3(2H)-yl)-2,2,2-trifluoroethanone
CID 21864704
N-[(2R)-6-acetyl-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide
CID 71127552
N-[6-acetyl-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide
CID 71127768
5-[3-[1-[(2S)-2-aminopropanoyl]-4-fluoropiperidin-4-yl]propanoyl]-1,3-dihydroinden-2-one
CID 148160326

Frequently Asked Questions

What is the IUPAC name of 3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
The IUPAC name of 3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one (CID 139777082) is 3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one is O=C1CC(C(=O)N2CCCCC2CN2CCCC2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
The InChIKey is AURRADMMEMARFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c22-21(23,24)14-6-7-16-17(11-14)19(27)12-18(16)20(28)26-10-2-1-5-15(26)13-25-8-3-4-9-25/h6-7,11,15,18H,1-5,8-10,12-13H2.
What are the key properties of 3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one has a molecular weight of 394.44 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 139777082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).