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

C19H22F3N5O — CID 146676790

IUPAC2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nnn3c2CCCCC3c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C19H22F3N5O/c1-11-23-14(10-17(28)24-11)18-16-5-3-2-4-15(27(16)26-25-18)12-6-8-13(9-7-12)19(20,21)22/h6-9,11,14-15,23H,2-5,10H2,1H3,(H,24,28)
InChIKeyOPGZIMVGVKLMPF-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.11
Rot. Bonds2

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

2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one (PubChem CID 146676790) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one
PubChem CID146676790
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nnn3c2CCCCC3c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C19H22F3N5O/c1-11-23-14(10-17(28)24-11)18-16-5-3-2-4-15(27(16)26-25-18)12-6-8-13(9-7-12)19(20,21)22/h6-9,11,14-15,23H,2-5,10H2,1H3,(H,24,28)
InChIKeyOPGZIMVGVKLMPF-UHFFFAOYSA-N
XLogP3.11
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one
CID 146676805
2-methyl-4-[(7R)-7-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-1H-pyrimidin-6-one
CID 137029255
2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1,3-diazinan-4-one
CID 138403691
8-[4-(trifluoromethyl)phenyl]azocan-2-one
CID 165498935
5-amino-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
CID 22106511
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one
CID 146676798
2-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide
CID 94819890
2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 140707313
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
2-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136709260
(3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165419643

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one?
The IUPAC name of 2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one (CID 146676790) is 2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one?
The canonical SMILES for 2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one is CC1NC(=O)CC(c2nnn3c2CCCCC3c2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of 2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one?
The InChIKey is OPGZIMVGVKLMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-11-23-14(10-17(28)24-11)18-16-5-3-2-4-15(27(16)26-25-18)12-6-8-13(9-7-12)19(20,21)22/h6-9,11,14-15,23H,2-5,10H2,1H3,(H,24,28).
What are the key properties of 2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one?
2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one has a molecular weight of 393.41 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 146676790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).