12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11-triazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one

C31H36F3N5O5S — CID 139399761

IUPAC12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11-triazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
SMILESCC1(C)CC2CCCCOc3ccc(cc3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C31H36F3N5O5S/c1-29(2)19-21-5-3-4-17-43-22-6-8-23(9-7-22)45(41,42)37-28(40)24-10-11-25(35-27(24)38(29)20-21)39-16-12-26(36-39)44-18-15-30(13-14-30)31(32,33)34/h6-12,16,21H,3-5,13-15,17-20H2,1-2H3,(H,37,40)
InChIKeyOFIDXESBTAJPIZ-UHFFFAOYSA-N
MW647.72 g/mol
LogP5.66
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-triazatetracyclo[18.2.2.111,14.05,10]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-triazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one (PubChem CID 139399761) has the molecular formula C31H36F3N5O5S and a molecular weight of 647.72 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-triazatetracyclo[18.2.2.111,14.05,10]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-triazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
PubChem CID139399761
Molecular FormulaC31H36F3N5O5S
Molecular Weight647.72 g/mol
Exact Mass647.24
IUPAC Name12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11-triazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
SMILESCC1(C)CC2CCCCOc3ccc(cc3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C31H36F3N5O5S/c1-29(2)19-21-5-3-4-17-43-22-6-8-23(9-7-22)45(41,42)37-28(40)24-10-11-25(35-27(24)38(29)20-21)39-16-12-26(36-39)44-18-15-30(13-14-30)31(32,33)34/h6-12,16,21H,3-5,13-15,17-20H2,1-2H3,(H,37,40)
InChIKeyOFIDXESBTAJPIZ-UHFFFAOYSA-N
XLogP5.66
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.72
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11-triazatetracyclo[18.2.2.111,14.05,10]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-triazatetracyclo[18.2.2.111,14.05,10]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-triazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one (CID 139399761) is 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11-triazatetracyclo[18.2.2.111,14.05,10]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-triazatetracyclo[18.2.2.111,14.05,10]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-triazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one is CC1(C)CC2CCCCOc3ccc(cc3)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-triazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
The InChIKey is OFIDXESBTAJPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O5S/c1-29(2)19-21-5-3-4-17-43-22-6-8-23(9-7-22)45(41,42)37-28(40)24-10-11-25(35-27(24)38(29)20-21)39-16-12-26(36-39)44-18-15-30(13-14-30)31(32,33)34/h6-12,16,21H,3-5,13-15,17-20H2,1-2H3,(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-triazatetracyclo[18.2.2.111,14.05,10]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-triazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one has a molecular weight of 647.72 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-triazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one is sourced from PubChem (CID 139399761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).