5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C18H20F3N5O — CID 137358684

IUPAC5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1nnc2n1CNCC2)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)14-4-2-1-3-13(14)12-6-9-25(10-7-12)17(27)16-24-23-15-5-8-22-11-26(15)16/h1-4,12,22H,5-11H2
InChIKeyXTWJGSOPWRXAEP-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.42
Rot. Bonds2

About 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 137358684) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID137358684
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1nnc2n1CNCC2)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)14-4-2-1-3-13(14)12-6-9-25(10-7-12)17(27)16-24-23-15-5-8-22-11-26(15)16/h1-4,12,22H,5-11H2
InChIKeyXTWJGSOPWRXAEP-UHFFFAOYSA-N
XLogP2.42
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 137358684) is 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(c1nnc2n1CNCC2)N1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is XTWJGSOPWRXAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O/c19-18(20,21)14-4-2-1-3-13(14)12-6-9-25(10-7-12)17(27)16-24-23-15-5-8-22-11-26(15)16/h1-4,12,22H,5-11H2.
What are the key properties of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 379.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 137358684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).