(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine

C26H29F3N4O3S — CID 170411715

IUPAC(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(N)[C@H](CC(C)(C)C(F)(F)F)CO2
InChIInChI=1S/C26H29F3N4O3S/c1-15-7-5-8-16(2)22(15)20-12-21-32-24(31-20)33-37(34,35)19-10-6-9-17(11-19)23(30)18(14-36-21)13-25(3,4)26(27,28)29/h5-12,18,23H,13-14,30H2,1-4H3,(H,31,32,33)/t18-,23?/m1/s1
InChIKeyVGWIEWWFFDSZRD-FKSKYRLFSA-N
MW534.60 g/mol
LogP5.55
Rot. Bonds3

About (11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine

(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine (PubChem CID 170411715) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is (11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine.

Molecular Properties

Compound Name(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine
PubChem CID170411715
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC Name(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(N)[C@H](CC(C)(C)C(F)(F)F)CO2
InChIInChI=1S/C26H29F3N4O3S/c1-15-7-5-8-16(2)22(15)20-12-21-32-24(31-20)33-37(34,35)19-10-6-9-17(11-19)23(30)18(14-36-21)13-25(3,4)26(27,28)29/h5-12,18,23H,13-14,30H2,1-4H3,(H,31,32,33)/t18-,23?/m1/s1
InChIKeyVGWIEWWFFDSZRD-FKSKYRLFSA-N
XLogP5.55
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine with MolForge

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Related Compounds

propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutyl]carbamate
CID 170419046
3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol
CID 170409245
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409236
1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]spiro[3.3]heptan-2-yl]ethanone
CID 170419374
(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170419522
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
CID 170412393
(11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170416092
methyl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]spiro[3.3]heptane-2-carboxylate
CID 170408034
3-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N,N-dimethylcyclobutan-1-amine
CID 170413374
(11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170412523
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-ol
CID 171465144
2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetamide
CID 170414392

Frequently Asked Questions

What is the IUPAC name of (11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine?
The IUPAC name of (11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine (CID 170411715) is (11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine.
What is the SMILES notation for (11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine?
The canonical SMILES for (11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(N)[C@H](CC(C)(C)C(F)(F)F)CO2.
What is the InChIKey of (11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine?
The InChIKey is VGWIEWWFFDSZRD-FKSKYRLFSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-15-7-5-8-16(2)22(15)20-12-21-32-24(31-20)33-37(34,35)19-10-6-9-17(11-19)23(30)18(14-36-21)13-25(3,4)26(27,28)29/h5-12,18,23H,13-14,30H2,1-4H3,(H,31,32,33)/t18-,23?/m1/s1.
What are the key properties of (11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine?
(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine has a molecular weight of 534.60 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine is sourced from PubChem (CID 170411715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).