6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine

C16H16F6N4O3S — CID 166966950

IUPAC6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine
SMILESCC1(C(F)(F)F)CCCCCS(=O)(=O)c2nc(c(N)cc2C(F)(F)F)-c2nnc1o2
InChIInChI=1S/C16H16F6N4O3S/c1-14(16(20,21)22)5-3-2-4-6-30(27,28)12-8(15(17,18)19)7-9(23)10(24-12)11-25-26-13(14)29-11/h7H,2-6,23H2,1H3
InChIKeyUKMVLQQRAOMMCR-UHFFFAOYSA-N
MW458.38 g/mol
LogP3.90
Rot. Bonds

About 6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine

6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine (PubChem CID 166966950) has the molecular formula C16H16F6N4O3S and a molecular weight of 458.38 g/mol. Its IUPAC name is 6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine.

Molecular Properties

Compound Name6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine
PubChem CID166966950
Molecular FormulaC16H16F6N4O3S
Molecular Weight458.38 g/mol
Exact Mass458.08
IUPAC Name6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine
SMILESCC1(C(F)(F)F)CCCCCS(=O)(=O)c2nc(c(N)cc2C(F)(F)F)-c2nnc1o2
InChIInChI=1S/C16H16F6N4O3S/c1-14(16(20,21)22)5-3-2-4-6-30(27,28)12-8(15(17,18)19)7-9(23)10(24-12)11-25-26-13(14)29-11/h7H,2-6,23H2,1H3
InChIKeyUKMVLQQRAOMMCR-UHFFFAOYSA-N
XLogP3.90
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine?
The IUPAC name of 6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine (CID 166966950) is 6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine.
What is the SMILES notation for 6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine?
The canonical SMILES for 6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine is CC1(C(F)(F)F)CCCCCS(=O)(=O)c2nc(c(N)cc2C(F)(F)F)-c2nnc1o2.
What is the InChIKey of 6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine?
The InChIKey is UKMVLQQRAOMMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N4O3S/c1-14(16(20,21)22)5-3-2-4-6-30(27,28)12-8(15(17,18)19)7-9(23)10(24-12)11-25-26-13(14)29-11/h7H,2-6,23H2,1H3.
What are the key properties of 6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine?
6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine has a molecular weight of 458.38 g/mol, XLogP of 3.90, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-12,12-dioxo-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-16-amine is sourced from PubChem (CID 166966950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).