[(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C16H22F3N3O2 — CID 97097008

IUPAC[(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCC[C@H]1CN(C(=O)c2ccc(OCC(F)(F)F)nc2)C[C@@H]1N(C)C
InChIInChI=1S/C16H22F3N3O2/c1-4-11-8-22(9-13(11)21(2)3)15(23)12-5-6-14(20-7-12)24-10-16(17,18)19/h5-7,11,13H,4,8-10H2,1-3H3/t11-,13-/m0/s1
InChIKeyPFEVYIKIZNCXLB-AAEUAGOBSA-N
MW345.37 g/mol
LogP2.43
Rot. Bonds5

About [(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 97097008) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is [(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID97097008
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name[(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCC[C@H]1CN(C(=O)c2ccc(OCC(F)(F)F)nc2)C[C@@H]1N(C)C
InChIInChI=1S/C16H22F3N3O2/c1-4-11-8-22(9-13(11)21(2)3)15(23)12-5-6-14(20-7-12)24-10-16(17,18)19/h5-7,11,13H,4,8-10H2,1-3H3/t11-,13-/m0/s1
InChIKeyPFEVYIKIZNCXLB-AAEUAGOBSA-N
XLogP2.43
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone with MolForge

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Related Compounds

[(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 100636861
[3-(methylamino)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 119490982
(5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone
CID 97096977
(5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone
CID 97096978
(3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 55879030
N-cycloheptyl-N-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 134036717
6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;hydrochloride
CID 165153609
[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 97026187
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 55508084
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110107956
2-[(2R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-2-yl]acetamide
CID 95286122
[4-(4-chlorophenoxy)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 67169308

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of [(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 97097008) is [(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is CC[C@H]1CN(C(=O)c2ccc(OCC(F)(F)F)nc2)C[C@@H]1N(C)C.
What is the InChIKey of [(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is PFEVYIKIZNCXLB-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-4-11-8-22(9-13(11)21(2)3)15(23)12-5-6-14(20-7-12)24-10-16(17,18)19/h5-7,11,13H,4,8-10H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of [(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
[(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 345.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 97097008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).