(3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C12H14ClF3N2OS — CID 95352340

IUPAC(3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(Cc1ccc(Cl)s1)[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C12H14ClF3N2OS/c1-17(6-8-2-3-10(13)20-8)9-4-5-18(11(9)19)7-12(14,15)16/h2-3,9H,4-7H2,1H3/t9-/m0/s1
InChIKeyAPFLMEPFUDNDRX-VIFPVBQESA-N
MW326.77 g/mol
LogP3.00
Rot. Bonds4

About (3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 95352340) has the molecular formula C12H14ClF3N2OS and a molecular weight of 326.77 g/mol. Its IUPAC name is (3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID95352340
Molecular FormulaC12H14ClF3N2OS
Molecular Weight326.77 g/mol
Exact Mass326.05
IUPAC Name(3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(Cc1ccc(Cl)s1)[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C12H14ClF3N2OS/c1-17(6-8-2-3-10(13)20-8)9-4-5-18(11(9)19)7-12(14,15)16/h2-3,9H,4-7H2,1H3/t9-/m0/s1
InChIKeyAPFLMEPFUDNDRX-VIFPVBQESA-N
XLogP3.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 95352340) is (3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CN(Cc1ccc(Cl)s1)[C@H]1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of (3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is APFLMEPFUDNDRX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14ClF3N2OS/c1-17(6-8-2-3-10(13)20-8)9-4-5-18(11(9)19)7-12(14,15)16/h2-3,9H,4-7H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 326.77 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 95352340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).