[3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol

C35H42F3N3O4S — CID 170417448

IUPAC[3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C([C@@H](C)CC1(C)CC(CO)C1)[C@H](CC1(C(F)(F)F)CC1)CO2
InChIInChI=1S/C35H42F3N3O4S/c1-21-7-5-8-22(2)30(21)28-14-29-40-32(39-28)41-46(43,44)27-10-6-9-25(13-27)31(23(3)15-33(4)16-24(17-33)19-42)26(20-45-29)18-34(11-12-34)35(36,37)38/h5-10,13-14,23-24,26,31,42H,11-12,15-20H2,1-4H3,(H,39,40,41)/t23-,24?,26+,31?,33?/m0/s1
InChIKeyRXTZDMSZYWWGKP-KNSCFFGASA-N
MW657.80 g/mol
LogP7.82
Rot. Bonds7

About [3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol

[3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol (PubChem CID 170417448) has the molecular formula C35H42F3N3O4S and a molecular weight of 657.80 g/mol. Its IUPAC name is [3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol.

Molecular Properties

Compound Name[3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol
PubChem CID170417448
Molecular FormulaC35H42F3N3O4S
Molecular Weight657.80 g/mol
Exact Mass657.28
IUPAC Name[3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C([C@@H](C)CC1(C)CC(CO)C1)[C@H](CC1(C(F)(F)F)CC1)CO2
InChIInChI=1S/C35H42F3N3O4S/c1-21-7-5-8-22(2)30(21)28-14-29-40-32(39-28)41-46(43,44)27-10-6-9-25(13-27)31(23(3)15-33(4)16-24(17-33)19-42)26(20-45-29)18-34(11-12-34)35(36,37)38/h5-10,13-14,23-24,26,31,42H,11-12,15-20H2,1-4H3,(H,39,40,41)/t23-,24?,26+,31?,33?/m0/s1
InChIKeyRXTZDMSZYWWGKP-KNSCFFGASA-N
XLogP7.82
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol?
The IUPAC name of [3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol (CID 170417448) is [3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol.
What is the SMILES notation for [3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol?
The canonical SMILES for [3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C([C@@H](C)CC1(C)CC(CO)C1)[C@H](CC1(C(F)(F)F)CC1)CO2.
What is the InChIKey of [3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol?
The InChIKey is RXTZDMSZYWWGKP-KNSCFFGASA-N. The full InChI is InChI=1S/C35H42F3N3O4S/c1-21-7-5-8-22(2)30(21)28-14-29-40-32(39-28)41-46(43,44)27-10-6-9-25(13-27)31(23(3)15-33(4)16-24(17-33)19-42)26(20-45-29)18-34(11-12-34)35(36,37)38/h5-10,13-14,23-24,26,31,42H,11-12,15-20H2,1-4H3,(H,39,40,41)/t23-,24?,26+,31?,33?/m0/s1.
What are the key properties of [3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol?
[3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol has a molecular weight of 657.80 g/mol, XLogP of 7.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-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-hexaen-12-yl]propyl]-3-methylcyclobutyl]methanol is sourced from PubChem (CID 170417448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).