(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

C19H17BrF3N5O — CID 118471480

IUPAC(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
SMILESCc1cc(C2CN(C(=O)c3cc(F)c(C)c(Br)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C19H17BrF3N5O/c1-10-3-16(28-18(26-10)24-9-25-28)13-6-19(22,23)8-27(7-13)17(29)12-4-14(20)11(2)15(21)5-12/h3-5,9,13H,6-8H2,1-2H3
InChIKeyCAMFLVFABNWTKC-UHFFFAOYSA-N
MW468.28 g/mol
LogP3.91
Rot. Bonds2

About (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

(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 (PubChem CID 118471480) has the molecular formula C19H17BrF3N5O and a molecular weight of 468.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118471480
Molecular FormulaC19H17BrF3N5O
Molecular Weight468.28 g/mol
Exact Mass467.06
IUPAC Name(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
SMILESCc1cc(C2CN(C(=O)c3cc(F)c(C)c(Br)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C19H17BrF3N5O/c1-10-3-16(28-18(26-10)24-9-25-28)13-6-19(22,23)8-27(7-13)17(29)12-4-14(20)11(2)15(21)5-12/h3-5,9,13H,6-8H2,1-2H3
InChIKeyCAMFLVFABNWTKC-UHFFFAOYSA-N
XLogP3.91
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
(3,5-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-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
(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-propan-2-ylphenyl)methanone
CID 118471061
(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-methoxy-2-methylphenyl)methanone
CID 118471641
(3,4-difluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118472541
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
[3,3-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-fluoronaphthalen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118470899
(3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 176513315

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C2CN(C(=O)c3cc(F)c(C)c(Br)c3)CC(F)(F)C2)n2ncnc2n1.
What is the InChIKey of (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?
The InChIKey is CAMFLVFABNWTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N5O/c1-10-3-16(28-18(26-10)24-9-25-28)13-6-19(22,23)8-27(7-13)17(29)12-4-14(20)11(2)15(21)5-12/h3-5,9,13H,6-8H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 468.28 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118471480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).