(10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide

C19H16F3N3O3S2 — CID 57149665

IUPAC(10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide
SMILESNC(=O)c1c(SCc2ccccc2C(F)(F)F)sc2c1NC(=O)[C@H]1CCCN1C2=O
InChIInChI=1S/C19H16F3N3O3S2/c20-19(21,22)10-5-2-1-4-9(10)8-29-18-12(15(23)26)13-14(30-18)17(28)25-7-3-6-11(25)16(27)24-13/h1-2,4-5,11H,3,6-8H2,(H2,23,26)(H,24,27)/t11-/m1/s1
InChIKeyZFDZDNRQZWQZTD-LLVKDONJSA-N
MW455.48 g/mol
LogP3.71
Rot. Bonds4

About (10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide

(10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide (PubChem CID 57149665) has the molecular formula C19H16F3N3O3S2 and a molecular weight of 455.48 g/mol. Its IUPAC name is (10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide.

Molecular Properties

Compound Name(10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide
PubChem CID57149665
Molecular FormulaC19H16F3N3O3S2
Molecular Weight455.48 g/mol
Exact Mass455.06
IUPAC Name(10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide
SMILESNC(=O)c1c(SCc2ccccc2C(F)(F)F)sc2c1NC(=O)[C@H]1CCCN1C2=O
InChIInChI=1S/C19H16F3N3O3S2/c20-19(21,22)10-5-2-1-4-9(10)8-29-18-12(15(23)26)13-14(30-18)17(28)25-7-3-6-11(25)16(27)24-13/h1-2,4-5,11H,3,6-8H2,(H2,23,26)(H,24,27)/t11-/m1/s1
InChIKeyZFDZDNRQZWQZTD-LLVKDONJSA-N
XLogP3.71
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide with MolForge

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Related Compounds

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CID 26433456
(6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione
CID 54425790
(2R)-1-[2-[2-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxamide
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(3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337538
(7S)-14-methyl-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione
CID 26415405
(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide
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2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
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CID 91645395
(3S)-1-(2-amino-2-oxoethyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide?
The IUPAC name of (10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide (CID 57149665) is (10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide.
What is the SMILES notation for (10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide?
The canonical SMILES for (10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide is NC(=O)c1c(SCc2ccccc2C(F)(F)F)sc2c1NC(=O)[C@H]1CCCN1C2=O.
What is the InChIKey of (10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide?
The InChIKey is ZFDZDNRQZWQZTD-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16F3N3O3S2/c20-19(21,22)10-5-2-1-4-9(10)8-29-18-12(15(23)26)13-14(30-18)17(28)25-7-3-6-11(25)16(27)24-13/h1-2,4-5,11H,3,6-8H2,(H2,23,26)(H,24,27)/t11-/m1/s1.
What are the key properties of (10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide?
(10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide has a molecular weight of 455.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide is sourced from PubChem (CID 57149665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).