(11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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

C35H40F3N3O3S — CID 170419909

IUPAC(11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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
SMILESCc1cccc(C)c1-c1nc2nc(c1C)OC[C@@H](CC1(C(F)(F)F)CC1)C(C1CC3(CC(C)C3)C1)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C35H40F3N3O3S/c1-20-14-33(15-20)16-25(17-33)29-24-9-6-10-27(13-24)45(42,43)41-32-39-30(28-21(2)7-5-8-22(28)3)23(4)31(40-32)44-19-26(29)18-34(11-12-34)35(36,37)38/h5-10,13,20,25-26,29H,11-12,14-19H2,1-4H3,(H,39,40,41)/t20?,25?,26-,29?,33?/m1/s1
InChIKeyKFMWZAMQUIICIH-SXCZEDPPSA-N
MW639.78 g/mol
LogP8.52
Rot. Bonds4

About (11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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

(11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 (PubChem CID 170419909) has the molecular formula C35H40F3N3O3S and a molecular weight of 639.78 g/mol. Its IUPAC name is (11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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.

Molecular Properties

Compound Name(11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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
PubChem CID170419909
Molecular FormulaC35H40F3N3O3S
Molecular Weight639.78 g/mol
Exact Mass639.27
IUPAC Name(11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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
SMILESCc1cccc(C)c1-c1nc2nc(c1C)OC[C@@H](CC1(C(F)(F)F)CC1)C(C1CC3(CC(C)C3)C1)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C35H40F3N3O3S/c1-20-14-33(15-20)16-25(17-33)29-24-9-6-10-27(13-24)45(42,43)41-32-39-30(28-21(2)7-5-8-22(28)3)23(4)31(40-32)44-19-26(29)18-34(11-12-34)35(36,37)38/h5-10,13,20,25-26,29H,11-12,14-19H2,1-4H3,(H,39,40,41)/t20?,25?,26-,29?,33?/m1/s1
InChIKeyKFMWZAMQUIICIH-SXCZEDPPSA-N
XLogP8.52
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.78
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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?
The IUPAC name of (11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 170419909) is (11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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.
What is the SMILES notation for (11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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?
The canonical SMILES for (11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 is Cc1cccc(C)c1-c1nc2nc(c1C)OC[C@@H](CC1(C(F)(F)F)CC1)C(C1CC3(CC(C)C3)C1)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of (11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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?
The InChIKey is KFMWZAMQUIICIH-SXCZEDPPSA-N. The full InChI is InChI=1S/C35H40F3N3O3S/c1-20-14-33(15-20)16-25(17-33)29-24-9-6-10-27(13-24)45(42,43)41-32-39-30(28-21(2)7-5-8-22(28)3)23(4)31(40-32)44-19-26(29)18-34(11-12-34)35(36,37)38/h5-10,13,20,25-26,29H,11-12,14-19H2,1-4H3,(H,39,40,41)/t20?,25?,26-,29?,33?/m1/s1.
What are the key properties of (11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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?
(11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 has a molecular weight of 639.78 g/mol, XLogP of 8.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 is sourced from PubChem (CID 170419909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).