(4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one

C16H21F3N2O2 — CID 139052321

IUPAC(4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one
SMILESCC(C)[C@H]1[C@H](C)CC(=O)N1CCOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N2O2/c1-10(2)15-11(3)9-14(22)21(15)7-8-23-13-6-4-5-12(20-13)16(17,18)19/h4-6,10-11,15H,7-9H2,1-3H3/t11-,15+/m1/s1
InChIKeyITJAOAMDUCZDQK-ABAIWWIYSA-N
MW330.35 g/mol
LogP3.37
Rot. Bonds5

About (4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one

(4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 139052321) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is (4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one
PubChem CID139052321
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name(4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one
SMILESCC(C)[C@H]1[C@H](C)CC(=O)N1CCOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N2O2/c1-10(2)15-11(3)9-14(22)21(15)7-8-23-13-6-4-5-12(20-13)16(17,18)19/h4-6,10-11,15H,7-9H2,1-3H3/t11-,15+/m1/s1
InChIKeyITJAOAMDUCZDQK-ABAIWWIYSA-N
XLogP3.37
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-(3-methylphenyl)-2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetamide
CID 168271423
1-[2-[4-(Aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-6-azaspiro[3.4]octan-6-yl]ethanone;hydrochloride
CID 122516823
US11072585, Example 101
CID 122516824
US11072585, Example 41
CID 122536431
US10550105, Example 316
CID 154825991
US10550105, Example 319
CID 154825994
(1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199412
N-methyl-3-phenyl-N-(2-((6-(trifluoromethyl)pyridin-2-yl)oxy)ethyl)propan-1-amine
CID 139211014
(S)-N,2-dimethyl-3-phenyl-N-(2-((6-(trifluoromethyl)pyridin-2-yl)oxy)ethyl)propan-1-amine
CID 139211018
N-methyl-N-(2-((6-(trifluoromethyl)pyridin-2-yl)oxy)ethyl)propan-1-amine
CID 139211020
N,2-dimethyl-N-(2-((6-(trifluoromethyl)pyridin-2-yl)oxy)ethyl)propan-1-amine
CID 139211029
3-cyclopentyl-1-[2-ethoxy-7,8-dihydro[1,6]naphthyridin-6(5H)-yl]-1-propanone
CID 91917843

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one (CID 139052321) is (4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one is CC(C)[C@H]1[C@H](C)CC(=O)N1CCOc1cccc(C(F)(F)F)n1.
What is the InChIKey of (4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is ITJAOAMDUCZDQK-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-10(2)15-11(3)9-14(22)21(15)7-8-23-13-6-4-5-12(20-13)16(17,18)19/h4-6,10-11,15H,7-9H2,1-3H3/t11-,15+/m1/s1.
What are the key properties of (4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one?
(4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 330.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 139052321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).