(11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one

C32H36F3N5O4S — CID 163245109

IUPAC(11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(N(C)C)C1)[C@H](CC1(C(F)(F)F)CC1)CO2
InChIInChI=1S/C32H36F3N5O4S/c1-19-7-5-8-20(2)28(19)26-16-27-37-30(36-26)38-45(42,43)25-10-6-9-21(13-25)29(41)40(23-14-22(15-23)39(3)4)24(18-44-27)17-31(11-12-31)32(33,34)35/h5-10,13,16,22-24H,11-12,14-15,17-18H2,1-4H3,(H,36,37,38)/t22?,23?,24-/m1/s1
InChIKeyQKRIAVPLWMPUPH-KXTRFFEISA-N
MW643.73 g/mol
LogP5.59
Rot. Bonds5

About (11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one

(11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one (PubChem CID 163245109) has the molecular formula C32H36F3N5O4S and a molecular weight of 643.73 g/mol. Its IUPAC name is (11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one.

Molecular Properties

Compound Name(11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one
PubChem CID163245109
Molecular FormulaC32H36F3N5O4S
Molecular Weight643.73 g/mol
Exact Mass643.24
IUPAC Name(11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(N(C)C)C1)[C@H](CC1(C(F)(F)F)CC1)CO2
InChIInChI=1S/C32H36F3N5O4S/c1-19-7-5-8-20(2)28(19)26-16-27-37-30(36-26)38-45(42,43)25-10-6-9-21(13-25)29(41)40(23-14-22(15-23)39(3)4)24(18-44-27)17-31(11-12-31)32(33,34)35/h5-10,13,16,22-24H,11-12,14-15,17-18H2,1-4H3,(H,36,37,38)/t22?,23?,24-/m1/s1
InChIKeyQKRIAVPLWMPUPH-KXTRFFEISA-N
XLogP5.59
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.73
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one?
The IUPAC name of (11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one (CID 163245109) is (11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one.
What is the SMILES notation for (11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one?
The canonical SMILES for (11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(N(C)C)C1)[C@H](CC1(C(F)(F)F)CC1)CO2.
What is the InChIKey of (11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one?
The InChIKey is QKRIAVPLWMPUPH-KXTRFFEISA-N. The full InChI is InChI=1S/C32H36F3N5O4S/c1-19-7-5-8-20(2)28(19)26-16-27-37-30(36-26)38-45(42,43)25-10-6-9-21(13-25)29(41)40(23-14-22(15-23)39(3)4)24(18-44-27)17-31(11-12-31)32(33,34)35/h5-10,13,16,22-24H,11-12,14-15,17-18H2,1-4H3,(H,36,37,38)/t22?,23?,24-/m1/s1.
What are the key properties of (11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one?
(11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one has a molecular weight of 643.73 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[3-(dimethylamino)cyclobutyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-one is sourced from PubChem (CID 163245109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).