[4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

C22H19F4N5O2 — CID 163385649

IUPAC[4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(OC(F)(F)F)cn2)CC1
InChIInChI=1S/C22H19F4N5O2/c23-21(12-15-3-4-16(13-29-15)33-22(24,25)26)6-10-31(11-7-21)20(32)17-2-1-8-28-19(17)18-5-9-27-14-30-18/h1-5,8-9,13-14H,6-7,10-12H2
InChIKeyGAYVLJFAMQATNN-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.02
Rot. Bonds5

About [4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

[4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 163385649) has the molecular formula C22H19F4N5O2 and a molecular weight of 461.42 g/mol. Its IUPAC name is [4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID163385649
Molecular FormulaC22H19F4N5O2
Molecular Weight461.42 g/mol
Exact Mass461.15
IUPAC Name[4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(OC(F)(F)F)cn2)CC1
InChIInChI=1S/C22H19F4N5O2/c23-21(12-15-3-4-16(13-29-15)33-22(24,25)26)6-10-31(11-7-21)20(32)17-2-1-8-28-19(17)18-5-9-27-14-30-18/h1-5,8-9,13-14H,6-7,10-12H2
InChIKeyGAYVLJFAMQATNN-UHFFFAOYSA-N
XLogP4.02
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 163385649) is [4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(OC(F)(F)F)cn2)CC1.
What is the InChIKey of [4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is GAYVLJFAMQATNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O2/c23-21(12-15-3-4-16(13-29-15)33-22(24,25)26)6-10-31(11-7-21)20(32)17-2-1-8-28-19(17)18-5-9-27-14-30-18/h1-5,8-9,13-14H,6-7,10-12H2.
What are the key properties of [4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 461.42 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).