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

C20H21F2N5O — CID 118479604

IUPAC[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2C[C@@H](c3cc(C)nc4ncnn34)CC(F)(F)C2)c1
InChIInChI=1S/C20H21F2N5O/c1-12-4-13(2)6-15(5-12)18(28)26-9-16(8-20(21,22)10-26)17-7-14(3)25-19-23-11-24-27(17)19/h4-7,11,16H,8-10H2,1-3H3/t16-/m0/s1
InChIKeyGIGBTRMFCQQHEV-INIZCTEOSA-N
MW385.42 g/mol
LogP3.31
Rot. Bonds2

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

[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 118479604) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is [(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID118479604
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC Name[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2C[C@@H](c3cc(C)nc4ncnn34)CC(F)(F)C2)c1
InChIInChI=1S/C20H21F2N5O/c1-12-4-13(2)6-15(5-12)18(28)26-9-16(8-20(21,22)10-26)17-7-14(3)25-19-23-11-24-27(17)19/h4-7,11,16H,8-10H2,1-3H3/t16-/m0/s1
InChIKeyGIGBTRMFCQQHEV-INIZCTEOSA-N
XLogP3.31
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
[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-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-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
[3,3-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
[3,3-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
(3,4-difluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118472541
(1-methylpyrrol-3-yl)-[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 155441282
(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 [(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [(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) is [(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2C[C@@H](c3cc(C)nc4ncnn34)CC(F)(F)C2)c1.
What is the InChIKey of [(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is GIGBTRMFCQQHEV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-12-4-13(2)6-15(5-12)18(28)26-9-16(8-20(21,22)10-26)17-7-14(3)25-19-23-11-24-27(17)19/h4-7,11,16H,8-10H2,1-3H3/t16-/m0/s1.
What are the key properties of [(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 385.42 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 118479604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).