3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione

C21H22F3N5O2S — CID 126842526

IUPAC3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
SMILESCN1C(=O)C2C(C3C(c4nc(C(F)(F)F)cs4)NCCN3C2c2ccccc2)N(C)C1=O
InChIInChI=1S/C21H22F3N5O2S/c1-27-16-13(19(30)28(2)20(27)31)15(11-6-4-3-5-7-11)29-9-8-25-14(17(16)29)18-26-12(10-32-18)21(22,23)24/h3-7,10,13-17,25H,8-9H2,1-2H3
InChIKeyCDXRAZDVOOEELE-UHFFFAOYSA-N
MW465.50 g/mol
LogP2.74
Rot. Bonds2

About 3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione

3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione (PubChem CID 126842526) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione.

Molecular Properties

Compound Name3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
PubChem CID126842526
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
SMILESCN1C(=O)C2C(C3C(c4nc(C(F)(F)F)cs4)NCCN3C2c2ccccc2)N(C)C1=O
InChIInChI=1S/C21H22F3N5O2S/c1-27-16-13(19(30)28(2)20(27)31)15(11-6-4-3-5-7-11)29-9-8-25-14(17(16)29)18-26-12(10-32-18)21(22,23)24/h3-7,10,13-17,25H,8-9H2,1-2H3
InChIKeyCDXRAZDVOOEELE-UHFFFAOYSA-N
XLogP2.74
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione with MolForge

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Related Compounds

US10195201, Example 3
CID 138403692
2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 145865837
US10710967, Example 275
CID 155883491
8-(3-Chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
CID 126842537
(3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 134806091
US10233182, Example 117
CID 118417436
US10195201, Example 2
CID 138752624
3,5-Dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
CID 126842525
(4S)-N-[(3S,5S)-1-benzoyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 156012179
(3S,7S,8aS)-7-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-3-propylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857248
5-(3-Fluorobenzyl)-3-isobutyl-5-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione
CID 45172514
N-(3,4-difluorobenzyl)-3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}propanamide
CID 45181633

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
The IUPAC name of 3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione (CID 126842526) is 3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione.
What is the SMILES notation for 3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
The canonical SMILES for 3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione is CN1C(=O)C2C(C3C(c4nc(C(F)(F)F)cs4)NCCN3C2c2ccccc2)N(C)C1=O.
What is the InChIKey of 3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
The InChIKey is CDXRAZDVOOEELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-27-16-13(19(30)28(2)20(27)31)15(11-6-4-3-5-7-11)29-9-8-25-14(17(16)29)18-26-12(10-32-18)21(22,23)24/h3-7,10,13-17,25H,8-9H2,1-2H3.
What are the key properties of 3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione has a molecular weight of 465.50 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione is sourced from PubChem (CID 126842526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).