(1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

C23H18F3N3O3S — CID 68926160

IUPAC(1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESNC(=O)C1c2sc(-c3ccccc3C(F)(F)F)cc2[C@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C23H18F3N3O3S/c24-23(25,26)16-9-5-4-8-14(16)18-10-15-17-11-28(19(21(27)30)20(15)33-18)22(31)29(17)32-12-13-6-2-1-3-7-13/h1-10,17,19H,11-12H2,(H2,27,30)/t17-,19?/m1/s1
InChIKeyFMCYZFBMHADVQS-DUSLRRAJSA-N
MW473.48 g/mol
LogP4.88
Rot. Bonds5

About (1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

(1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (PubChem CID 68926160) has the molecular formula C23H18F3N3O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is (1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.

Molecular Properties

Compound Name(1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
PubChem CID68926160
Molecular FormulaC23H18F3N3O3S
Molecular Weight473.48 g/mol
Exact Mass473.10
IUPAC Name(1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESNC(=O)C1c2sc(-c3ccccc3C(F)(F)F)cc2[C@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C23H18F3N3O3S/c24-23(25,26)16-9-5-4-8-14(16)18-10-15-17-11-28(19(21(27)30)20(15)33-18)22(31)29(17)32-12-13-6-2-1-3-7-13/h1-10,17,19H,11-12H2,(H2,27,30)/t17-,19?/m1/s1
InChIKeyFMCYZFBMHADVQS-DUSLRRAJSA-N
XLogP4.88
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The IUPAC name of (1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (CID 68926160) is (1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.
What is the SMILES notation for (1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The canonical SMILES for (1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is NC(=O)C1c2sc(-c3ccccc3C(F)(F)F)cc2[C@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The InChIKey is FMCYZFBMHADVQS-DUSLRRAJSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c24-23(25,26)16-9-5-4-8-14(16)18-10-15-17-11-28(19(21(27)30)20(15)33-18)22(31)29(17)32-12-13-6-2-1-3-7-13/h1-10,17,19H,11-12H2,(H2,27,30)/t17-,19?/m1/s1.
What are the key properties of (1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
(1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is sourced from PubChem (CID 68926160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).