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

C19H17ClF3N5O2 — CID 118471427

IUPAC(3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCOc1c(F)cc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)cc1Cl
InChIInChI=1S/C19H17ClF3N5O2/c1-10-3-15(28-18(26-10)24-9-25-28)12-6-19(22,23)8-27(7-12)17(29)11-4-13(20)16(30-2)14(21)5-11/h3-5,9,12H,6-8H2,1-2H3
InChIKeyYRCPQYUPUWUXIJ-UHFFFAOYSA-N
MW439.83 g/mol
LogP3.50
Rot. Bonds3

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

(3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 118471427) has the molecular formula C19H17ClF3N5O2 and a molecular weight of 439.83 g/mol. Its IUPAC name is (3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID118471427
Molecular FormulaC19H17ClF3N5O2
Molecular Weight439.83 g/mol
Exact Mass439.10
IUPAC Name(3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCOc1c(F)cc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)cc1Cl
InChIInChI=1S/C19H17ClF3N5O2/c1-10-3-15(28-18(26-10)24-9-25-28)12-6-19(22,23)8-27(7-12)17(29)11-4-13(20)16(30-2)14(21)5-11/h3-5,9,12H,6-8H2,1-2H3
InChIKeyYRCPQYUPUWUXIJ-UHFFFAOYSA-N
XLogP3.50
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dichloro-4-fluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118479653
(3-bromo-5-fluoro-4-methylphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118471480
[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 118479604
(3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 163663518
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 118471061
(3-cyclopropyl-4-fluorophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118471486
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 118471641
2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde
CID 139462740
(3,4-difluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118472541
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone
CID 118471473
(6-methoxy-3-pyridinyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118472520
(6-fluoronaphthalen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118470899

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 118471427) is (3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is COc1c(F)cc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)cc1Cl.
What is the InChIKey of (3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is YRCPQYUPUWUXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O2/c1-10-3-15(28-18(26-10)24-9-25-28)12-6-19(22,23)8-27(7-12)17(29)11-4-13(20)16(30-2)14(21)5-11/h3-5,9,12H,6-8H2,1-2H3.
What are the key properties of (3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
(3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 439.83 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118471427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).