(3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C16H26F3N3O2 — CID 95339532

IUPAC(3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC1CCN(C(=O)[C@H](C)N(C)[C@@H]2CCN(CC(F)(F)F)C2=O)CC1
InChIInChI=1S/C16H26F3N3O2/c1-11-4-7-21(8-5-11)14(23)12(2)20(3)13-6-9-22(15(13)24)10-16(17,18)19/h11-13H,4-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyMDIIKAJCLHVJMO-QWHCGFSZSA-N
MW349.40 g/mol
LogP1.73
Rot. Bonds4

About (3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 95339532) has the molecular formula C16H26F3N3O2 and a molecular weight of 349.40 g/mol. Its IUPAC name is (3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID95339532
Molecular FormulaC16H26F3N3O2
Molecular Weight349.40 g/mol
Exact Mass349.20
IUPAC Name(3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC1CCN(C(=O)[C@H](C)N(C)[C@@H]2CCN(CC(F)(F)F)C2=O)CC1
InChIInChI=1S/C16H26F3N3O2/c1-11-4-7-21(8-5-11)14(23)12(2)20(3)13-6-9-22(15(13)24)10-16(17,18)19/h11-13H,4-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyMDIIKAJCLHVJMO-QWHCGFSZSA-N
XLogP1.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 95339532) is (3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CC1CCN(C(=O)[C@H](C)N(C)[C@@H]2CCN(CC(F)(F)F)C2=O)CC1.
What is the InChIKey of (3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is MDIIKAJCLHVJMO-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H26F3N3O2/c1-11-4-7-21(8-5-11)14(23)12(2)20(3)13-6-9-22(15(13)24)10-16(17,18)19/h11-13H,4-10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 349.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 95339532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).