[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone

C19H18F3N5O2 — CID 118471317

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone
SMILESCOc1cc(F)cc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)c1
InChIInChI=1S/C19H18F3N5O2/c1-11-3-16(27-18(25-11)23-10-24-27)13-7-19(21,22)9-26(8-13)17(28)12-4-14(20)6-15(5-12)29-2/h3-6,10,13H,7-9H2,1-2H3
InChIKeyUEFWQUJANIWJFX-UHFFFAOYSA-N
MW405.38 g/mol
LogP2.85
Rot. Bonds3

About [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone (PubChem CID 118471317) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone
PubChem CID118471317
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone
SMILESCOc1cc(F)cc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)c1
InChIInChI=1S/C19H18F3N5O2/c1-11-3-16(27-18(25-11)23-10-24-27)13-7-19(21,22)9-26(8-13)17(28)12-4-14(20)6-15(5-12)29-2/h3-6,10,13H,7-9H2,1-2H3
InChIKeyUEFWQUJANIWJFX-UHFFFAOYSA-N
XLogP2.85
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone?
The IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone (CID 118471317) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone.
What is the SMILES notation for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone?
The canonical SMILES for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone is COc1cc(F)cc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)c1.
What is the InChIKey of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone?
The InChIKey is UEFWQUJANIWJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c1-11-3-16(27-18(25-11)23-10-24-27)13-7-19(21,22)9-26(8-13)17(28)12-4-14(20)6-15(5-12)29-2/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone has a molecular weight of 405.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-fluoro-5-methoxyphenyl)methanone is sourced from PubChem (CID 118471317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).