2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone

C25H24F3N3O — CID 95809801

IUPAC2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccncc1)N1CCC[C@H](c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C25H24F3N3O/c26-25(27,28)21-8-6-18(7-9-21)15-22-4-1-5-23(30-22)20-3-2-14-31(17-20)24(32)16-19-10-12-29-13-11-19/h1,4-13,20H,2-3,14-17H2/t20-/m0/s1
InChIKeyRDJVVZVVDSMEDB-FQEVSTJZSA-N
MW439.48 g/mol
LogP5.03
Rot. Bonds5

About 2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone

2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 95809801) has the molecular formula C25H24F3N3O and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone
PubChem CID95809801
Molecular FormulaC25H24F3N3O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccncc1)N1CCC[C@H](c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C25H24F3N3O/c26-25(27,28)21-8-6-18(7-9-21)15-22-4-1-5-23(30-22)20-3-2-14-31(17-20)24(32)16-19-10-12-29-13-11-19/h1,4-13,20H,2-3,14-17H2/t20-/m0/s1
InChIKeyRDJVVZVVDSMEDB-FQEVSTJZSA-N
XLogP5.03
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95809788
1-pyrrolidin-1-yl-2-[3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 110249351
(1-methylpiperidin-4-yl)-[3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 110250008
3-[(3R)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 95810084
2-(4-fluorophenyl)-1-[3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 110249685
2-(4-fluorophenyl)-1-[3-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 110249683
1-[3-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 110249442
pyridin-4-yl-[2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 110254529
(3R)-N,N-dimethyl-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidine-1-sulfonamide
CID 95809670
1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95809769
2-(dimethylamino)-1-[4-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 95810474
2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95818185

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone (CID 95809801) is 2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone is O=C(Cc1ccncc1)N1CCC[C@H](c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)C1.
What is the InChIKey of 2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is RDJVVZVVDSMEDB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24F3N3O/c26-25(27,28)21-8-6-18(7-9-21)15-22-4-1-5-23(30-22)20-3-2-14-31(17-20)24(32)16-19-10-12-29-13-11-19/h1,4-13,20H,2-3,14-17H2/t20-/m0/s1.
What are the key properties of 2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone?
2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 439.48 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-1-[(3S)-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95809801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).