(12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione

C19H13ClF4N2O3S — CID 164541432

IUPAC(12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
SMILESCO[C@H]1CSc2c(-c3ccc(F)c(Cl)c3)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1
InChIInChI=1S/C19H13ClF4N2O3S/c1-29-9-6-26-15-10(17(27)25-18(26)28)5-11(19(22,23)24)14(16(15)30-7-9)8-2-3-13(21)12(20)4-8/h2-5,9H,6-7H2,1H3,(H,25,27,28)/t9-/m1/s1
InChIKeyWGSSDGNICNWREB-SECBINFHSA-N
MW460.84 g/mol
LogP4.29
Rot. Bonds2

About (12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione

(12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione (PubChem CID 164541432) has the molecular formula C19H13ClF4N2O3S and a molecular weight of 460.84 g/mol. Its IUPAC name is (12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione.

Molecular Properties

Compound Name(12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
PubChem CID164541432
Molecular FormulaC19H13ClF4N2O3S
Molecular Weight460.84 g/mol
Exact Mass460.03
IUPAC Name(12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
SMILESCO[C@H]1CSc2c(-c3ccc(F)c(Cl)c3)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1
InChIInChI=1S/C19H13ClF4N2O3S/c1-29-9-6-26-15-10(17(27)25-18(26)28)5-11(19(22,23)24)14(16(15)30-7-9)8-2-3-13(21)12(20)4-8/h2-5,9H,6-7H2,1H3,(H,25,27,28)/t9-/m1/s1
InChIKeyWGSSDGNICNWREB-SECBINFHSA-N
XLogP4.29
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.84
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione?
The IUPAC name of (12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione (CID 164541432) is (12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione.
What is the SMILES notation for (12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione?
The canonical SMILES for (12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione is CO[C@H]1CSc2c(-c3ccc(F)c(Cl)c3)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1.
What is the InChIKey of (12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione?
The InChIKey is WGSSDGNICNWREB-SECBINFHSA-N. The full InChI is InChI=1S/C19H13ClF4N2O3S/c1-29-9-6-26-15-10(17(27)25-18(26)28)5-11(19(22,23)24)14(16(15)30-7-9)8-2-3-13(21)12(20)4-8/h2-5,9H,6-7H2,1H3,(H,25,27,28)/t9-/m1/s1.
What are the key properties of (12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione?
(12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione has a molecular weight of 460.84 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione is sourced from PubChem (CID 164541432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).