(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

C15H18F3N3O — CID 158115218

IUPAC(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
SMILESCc1cc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2
InChIInChI=1S/C15H18F3N3O/c1-8-5-11(12(22)6-9(2)15(16,17)18)20-14-13(8)21-4-3-10(7-21)19-14/h5,9-10H,3-4,6-7H2,1-2H3,(H,19,20)/t9-,10-/m0/s1
InChIKeyPBNCYSHPHFXEMH-UWVGGRQHSA-N
MW313.32 g/mol
LogP3.17
Rot. Bonds3

About (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (PubChem CID 158115218) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
PubChem CID158115218
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
SMILESCc1cc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2
InChIInChI=1S/C15H18F3N3O/c1-8-5-11(12(22)6-9(2)15(16,17)18)20-14-13(8)21-4-3-10(7-21)19-14/h5,9-10H,3-4,6-7H2,1-2H3,(H,19,20)/t9-,10-/m0/s1
InChIKeyPBNCYSHPHFXEMH-UWVGGRQHSA-N
XLogP3.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one with MolForge

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Related Compounds

2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone
CID 21044383
2,2,2-Trifluoro-1-(13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl)ethanone
CID 21976654
(2-Aminopyridin-3-yl)-[6-(3-propyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)pyridin-2-yl]methanone
CID 44816959
(9S)-N-(4-acetyl-2,6-difluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969022
(9S)-N-(4-acetylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969432
(9S)-N-(3-acetylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969435
(9S)-N-(3-propanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969465
(9S)-N-(3-butanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969477
(9S)-N-(3-pentanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969478
(9S)-N-[3-(2-methylpropanoyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969480
3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide
CID 121351640
3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide
CID 121351641

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?
The IUPAC name of (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (CID 158115218) is (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is Cc1cc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?
The InChIKey is PBNCYSHPHFXEMH-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-8-5-11(12(22)6-9(2)15(16,17)18)20-14-13(8)21-4-3-10(7-21)19-14/h5,9-10H,3-4,6-7H2,1-2H3,(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?
(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one has a molecular weight of 313.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is sourced from PubChem (CID 158115218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).