2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

C22H25F3N2O — CID 95834676

IUPAC2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(Cc2ccc(C(F)(F)F)cc2)cc([C@@H]2CCN(C(=O)C(C)C)C2)n1
InChIInChI=1S/C22H25F3N2O/c1-14(2)21(28)27-9-8-18(13-27)20-12-17(10-15(3)26-20)11-16-4-6-19(7-5-16)22(23,24)25/h4-7,10,12,14,18H,8-9,11,13H2,1-3H3/t18-/m1/s1
InChIKeyIANLEXLOPJHZEP-GOSISDBHSA-N
MW390.45 g/mol
LogP4.97
Rot. Bonds4

About 2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95834676) has the molecular formula C22H25F3N2O and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
PubChem CID95834676
Molecular FormulaC22H25F3N2O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(Cc2ccc(C(F)(F)F)cc2)cc([C@@H]2CCN(C(=O)C(C)C)C2)n1
InChIInChI=1S/C22H25F3N2O/c1-14(2)21(28)27-9-8-18(13-27)20-12-17(10-15(3)26-20)11-16-4-6-19(7-5-16)22(23,24)25/h4-7,10,12,14,18H,8-9,11,13H2,1-3H3/t18-/m1/s1
InChIKeyIANLEXLOPJHZEP-GOSISDBHSA-N
XLogP4.97
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 95834685
1-[4-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-methylpropan-1-one
CID 92616934
1-[3-[4-[(2-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-methylpropan-1-one
CID 110252554
1-[2-[(3S)-3-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 95834730
1-[3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 110264820
[(3R)-3-[6-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95816332
[3-(4-benzyl-6-methyl-2-pyridinyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110253819
N,N-diethyl-2-[3-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]acetamide
CID 110264862
[(3S)-3-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 95816441
1-[4-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone
CID 110263692
[4-[4-[(4-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 92616961
2-methyl-1-[(3S)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 95821462

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (CID 95834676) is 2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is Cc1cc(Cc2ccc(C(F)(F)F)cc2)cc([C@@H]2CCN(C(=O)C(C)C)C2)n1.
What is the InChIKey of 2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is IANLEXLOPJHZEP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25F3N2O/c1-14(2)21(28)27-9-8-18(13-27)20-12-17(10-15(3)26-20)11-16-4-6-19(7-5-16)22(23,24)25/h4-7,10,12,14,18H,8-9,11,13H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 390.45 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95834676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).