2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one

C18H20F3N5O — CID 146676801

IUPAC2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nnc3n2CCC[C@H]3c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C18H20F3N5O/c1-10-22-14(9-15(27)23-10)17-25-24-16-13(3-2-8-26(16)17)11-4-6-12(7-5-11)18(19,20)21/h4-7,10,13-14,22H,2-3,8-9H2,1H3,(H,23,27)/t10?,13-,14?/m0/s1
InChIKeyRIJAKGNVAGEFKC-AWAWDMARSA-N
MW379.39 g/mol
LogP2.72
Rot. Bonds2

About 2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one

2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one (PubChem CID 146676801) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one
PubChem CID146676801
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nnc3n2CCC[C@H]3c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C18H20F3N5O/c1-10-22-14(9-15(27)23-10)17-25-24-16-13(3-2-8-26(16)17)11-4-6-12(7-5-11)18(19,20)21/h4-7,10,13-14,22H,2-3,8-9H2,1H3,(H,23,27)/t10?,13-,14?/m0/s1
InChIKeyRIJAKGNVAGEFKC-AWAWDMARSA-N
XLogP2.72
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one?
The IUPAC name of 2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one (CID 146676801) is 2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one?
The canonical SMILES for 2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one is CC1NC(=O)CC(c2nnc3n2CCC[C@H]3c2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of 2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one?
The InChIKey is RIJAKGNVAGEFKC-AWAWDMARSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-10-22-14(9-15(27)23-10)17-25-24-16-13(3-2-8-26(16)17)11-4-6-12(7-5-11)18(19,20)21/h4-7,10,13-14,22H,2-3,8-9H2,1H3,(H,23,27)/t10?,13-,14?/m0/s1.
What are the key properties of 2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one?
2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one has a molecular weight of 379.39 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 146676801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).