(3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C14H24F3N3O2 — CID 100579281

IUPAC(3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCCN1CCCC[C@H]1CNC(=O)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H24F3N3O2/c1-2-19-7-4-3-5-11(19)9-18-12(21)20-8-6-13(22,10-20)14(15,16)17/h11,22H,2-10H2,1H3,(H,18,21)/t11-,13-/m0/s1
InChIKeyJCWYBIXKFCILIB-AAEUAGOBSA-N
MW323.36 g/mol
LogP1.57
Rot. Bonds3

About (3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide

(3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 100579281) has the molecular formula C14H24F3N3O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is (3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID100579281
Molecular FormulaC14H24F3N3O2
Molecular Weight323.36 g/mol
Exact Mass323.18
IUPAC Name(3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCCN1CCCC[C@H]1CNC(=O)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H24F3N3O2/c1-2-19-7-4-3-5-11(19)9-18-12(21)20-8-6-13(22,10-20)14(15,16)17/h11,22H,2-10H2,1H3,(H,18,21)/t11-,13-/m0/s1
InChIKeyJCWYBIXKFCILIB-AAEUAGOBSA-N
XLogP1.57
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 100579281) is (3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide is CCN1CCCC[C@H]1CNC(=O)N1CC[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is JCWYBIXKFCILIB-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H24F3N3O2/c1-2-19-7-4-3-5-11(19)9-18-12(21)20-8-6-13(22,10-20)14(15,16)17/h11,22H,2-10H2,1H3,(H,18,21)/t11-,13-/m0/s1.
What are the key properties of (3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
(3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 100579281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).