[4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone

C26H27F3N4O — CID 146513992

IUPAC[4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone
SMILESCCC(Nc1cnc(C(F)(F)F)cn1)C1CC(C)CN1C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C26H27F3N4O/c1-3-21(32-24-15-30-23(14-31-24)26(27,28)29)22-13-17(2)16-33(22)25(34)20-12-8-7-11-19(20)18-9-5-4-6-10-18/h4-12,14-15,17,21-22H,3,13,16H2,1-2H3,(H,31,32)
InChIKeyJEEDYFLFWXITAU-UHFFFAOYSA-N
MW468.52 g/mol
LogP5.90
Rot. Bonds6

About [4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone

[4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone (PubChem CID 146513992) has the molecular formula C26H27F3N4O and a molecular weight of 468.52 g/mol. Its IUPAC name is [4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone
PubChem CID146513992
Molecular FormulaC26H27F3N4O
Molecular Weight468.52 g/mol
Exact Mass468.21
IUPAC Name[4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone
SMILESCCC(Nc1cnc(C(F)(F)F)cn1)C1CC(C)CN1C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C26H27F3N4O/c1-3-21(32-24-15-30-23(14-31-24)26(27,28)29)22-13-17(2)16-33(22)25(34)20-12-8-7-11-19(20)18-9-5-4-6-10-18/h4-12,14-15,17,21-22H,3,13,16H2,1-2H3,(H,31,32)
InChIKeyJEEDYFLFWXITAU-UHFFFAOYSA-N
XLogP5.90
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118876715
[3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 145041018
[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90405036
(2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118882389
(2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118876780
[3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118939614
[3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 126748060
[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118876750
2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide
CID 118308123
(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118876901
[(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 176684524
[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone
CID 25127169

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone (CID 146513992) is [4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone is CCC(Nc1cnc(C(F)(F)F)cn1)C1CC(C)CN1C(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of [4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone?
The InChIKey is JEEDYFLFWXITAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O/c1-3-21(32-24-15-30-23(14-31-24)26(27,28)29)22-13-17(2)16-33(22)25(34)20-12-8-7-11-19(20)18-9-5-4-6-10-18/h4-12,14-15,17,21-22H,3,13,16H2,1-2H3,(H,31,32).
What are the key properties of [4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone?
[4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone has a molecular weight of 468.52 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propyl]pyrrolidin-1-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 146513992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).