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

C24H22F3N3O — CID 95818185

IUPAC2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccn1)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C24H22F3N3O/c25-24(26,27)18-11-9-17(10-12-18)15-20-6-3-7-21(29-20)22-8-4-14-30(22)23(31)16-19-5-1-2-13-28-19/h1-3,5-7,9-13,22H,4,8,14-16H2/t22-/m0/s1
InChIKeyDFVKKZRQMIIZEW-QFIPXVFZSA-N
MW425.45 g/mol
LogP4.99
Rot. Bonds5

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

2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone (PubChem CID 95818185) has the molecular formula C24H22F3N3O and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
PubChem CID95818185
Molecular FormulaC24H22F3N3O
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccn1)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C24H22F3N3O/c25-24(26,27)18-11-9-17(10-12-18)15-20-6-3-7-21(29-20)22-8-4-14-30(22)23(31)16-19-5-1-2-13-28-19/h1-3,5-7,9-13,22H,4,8,14-16H2/t22-/m0/s1
InChIKeyDFVKKZRQMIIZEW-QFIPXVFZSA-N
XLogP4.99
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone (CID 95818185) is 2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccccn1)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The InChIKey is DFVKKZRQMIIZEW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22F3N3O/c25-24(26,27)18-11-9-17(10-12-18)15-20-6-3-7-21(29-20)22-8-4-14-30(22)23(31)16-19-5-1-2-13-28-19/h1-3,5-7,9-13,22H,4,8,14-16H2/t22-/m0/s1.
What are the key properties of 2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone has a molecular weight of 425.45 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95818185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).