[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C18H16F3N5O — CID 162676501

IUPAC[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIInChI=1S/C18H16F3N5O/c19-18(20,21)14-5-3-12(4-6-14)16(27)25-9-1-2-13(10-25)15-7-8-22-17-23-11-24-26(15)17/h3-8,11,13H,1-2,9-10H2/t13-/m0/s1
InChIKeyJKSXJOKIOBKRPN-ZDUSSCGKSA-N
MW375.35 g/mol
LogP3.16
Rot. Bonds2

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

[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 162676501) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is [(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID162676501
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIInChI=1S/C18H16F3N5O/c19-18(20,21)14-5-3-12(4-6-14)16(27)25-9-1-2-13(10-25)15-7-8-22-17-23-11-24-26(15)17/h3-8,11,13H,1-2,9-10H2/t13-/m0/s1
InChIKeyJKSXJOKIOBKRPN-ZDUSSCGKSA-N
XLogP3.16
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Zanvipixant
CID 90408860
4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16747388
[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118471483
PDE2 inhibitor 6
CID 129120905
B-Raf IN 1
CID 24884503
CID 118479645
CID 118479645
4-(5-((Pyridin-3-ylmethyl)amino)pyrazolo[1,5-a]pyrimidin-3-yl)benzamide
CID 145994823
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24964574
N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 66964555
(6S)-1-(5-Fluoropyrimidin-2-yl)-5-{[2-fluoro-3-(trifluoromethyl)phenyl]carbonyl}-6-methyl-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[4,5-c]pyridine
CID 86271494
[3-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118470985
[3,3-Difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118471136

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 162676501) is [(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@H](c2ccnc3ncnn23)C1.
What is the InChIKey of [(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is JKSXJOKIOBKRPN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16F3N5O/c19-18(20,21)14-5-3-12(4-6-14)16(27)25-9-1-2-13(10-25)15-7-8-22-17-23-11-24-26(15)17/h3-8,11,13H,1-2,9-10H2/t13-/m0/s1.
What are the key properties of [(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 375.35 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 162676501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).