(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one

C15H19F3N4O — CID 157088493

IUPAC(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one
SMILESCc1nc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2
InChIInChI=1S/C15H19F3N4O/c1-8(15(16,17)18)6-11(23)13-19-9(2)12-14(21-13)20-10-4-3-5-22(12)7-10/h8,10H,3-7H2,1-2H3,(H,19,20,21)/t8-,10-/m0/s1
InChIKeyZJDWWKKEYOBOHR-WPRPVWTQSA-N
MW328.34 g/mol
LogP2.95
Rot. Bonds3

About (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one

(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one (PubChem CID 157088493) has the molecular formula C15H19F3N4O and a molecular weight of 328.34 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one
PubChem CID157088493
Molecular FormulaC15H19F3N4O
Molecular Weight328.34 g/mol
Exact Mass328.15
IUPAC Name(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one
SMILESCc1nc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2
InChIInChI=1S/C15H19F3N4O/c1-8(15(16,17)18)6-11(23)13-19-9(2)12-14(21-13)20-10-4-3-5-22(12)7-10/h8,10H,3-7H2,1-2H3,(H,19,20,21)/t8-,10-/m0/s1
InChIKeyZJDWWKKEYOBOHR-WPRPVWTQSA-N
XLogP2.95
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide
CID 135370660
3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121359216
(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 159988002
(9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 163662937
(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 158755030
5-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 115424754
(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine
CID 159828879
(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate
CID 161420294
(3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 42368186
(9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
CID 121351761
5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
CID 157255768

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one?
The IUPAC name of (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one (CID 157088493) is (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one is Cc1nc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one?
The InChIKey is ZJDWWKKEYOBOHR-WPRPVWTQSA-N. The full InChI is InChI=1S/C15H19F3N4O/c1-8(15(16,17)18)6-11(23)13-19-9(2)12-14(21-13)20-10-4-3-5-22(12)7-10/h8,10H,3-7H2,1-2H3,(H,19,20,21)/t8-,10-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one?
(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one has a molecular weight of 328.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one is sourced from PubChem (CID 157088493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).