12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one

C30H35F3N6O5S — CID 139399775

IUPAC12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
SMILESCC1(C)CC2CCCCOc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C30H35F3N6O5S/c1-28(2)18-20-6-3-4-16-43-23-7-5-8-25(35-23)45(41,42)37-27(40)21-9-10-22(34-26(21)38(28)19-20)39-15-11-24(36-39)44-17-14-29(12-13-29)30(31,32)33/h5,7-11,15,20H,3-4,6,12-14,16-19H2,1-2H3,(H,37,40)
InChIKeyLILBRMGWTRDEIL-UHFFFAOYSA-N
MW648.71 g/mol
LogP5.06
Rot. Bonds5

About 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one

12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one (PubChem CID 139399775) has the molecular formula C30H35F3N6O5S and a molecular weight of 648.71 g/mol. Its IUPAC name is 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one.

Molecular Properties

Compound Name12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
PubChem CID139399775
Molecular FormulaC30H35F3N6O5S
Molecular Weight648.71 g/mol
Exact Mass648.23
IUPAC Name12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
SMILESCC1(C)CC2CCCCOc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C30H35F3N6O5S/c1-28(2)18-20-6-3-4-16-43-23-7-5-8-25(35-23)45(41,42)37-27(40)21-9-10-22(34-26(21)38(28)19-20)39-15-11-24(36-39)44-17-14-29(12-13-29)30(31,32)33/h5,7-11,15,20H,3-4,6,12-14,16-19H2,1-2H3,(H,37,40)
InChIKeyLILBRMGWTRDEIL-UHFFFAOYSA-N
XLogP5.06
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
The IUPAC name of 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one (CID 139399775) is 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one.
What is the SMILES notation for 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
The canonical SMILES for 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one is CC1(C)CC2CCCCOc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
The InChIKey is LILBRMGWTRDEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O5S/c1-28(2)18-20-6-3-4-16-43-23-7-5-8-25(35-23)45(41,42)37-27(40)21-9-10-22(34-26(21)38(28)19-20)39-15-11-24(36-39)44-17-14-29(12-13-29)30(31,32)33/h5,7-11,15,20H,3-4,6,12-14,16-19H2,1-2H3,(H,37,40).
What are the key properties of 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one has a molecular weight of 648.71 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one is sourced from PubChem (CID 139399775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).