13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one

C33H38F3N5O4S — CID 163242924

IUPAC13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
SMILESCc1ccccc1-c1nc2nc(c1C(C)(C)C)OCC1CN(CCN1CCC1(C(F)(F)F)CC1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C33H38F3N5O4S/c1-21-8-5-6-11-25(21)27-26(31(2,3)4)28-38-30(37-27)39-46(43,44)24-10-7-9-22(18-24)29(42)41-17-16-40(23(19-41)20-45-28)15-14-32(12-13-32)33(34,35)36/h5-11,18,23H,12-17,19-20H2,1-4H3,(H,37,38,39)
InChIKeyPKJDJYLOYBKMAP-UHFFFAOYSA-N
MW657.76 g/mol
LogP5.80
Rot. Bonds4

About 13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one

13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one (PubChem CID 163242924) has the molecular formula C33H38F3N5O4S and a molecular weight of 657.76 g/mol. Its IUPAC name is 13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one.

Molecular Properties

Compound Name13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
PubChem CID163242924
Molecular FormulaC33H38F3N5O4S
Molecular Weight657.76 g/mol
Exact Mass657.26
IUPAC Name13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
SMILESCc1ccccc1-c1nc2nc(c1C(C)(C)C)OCC1CN(CCN1CCC1(C(F)(F)F)CC1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C33H38F3N5O4S/c1-21-8-5-6-11-25(21)27-26(31(2,3)4)28-38-30(37-27)39-46(43,44)24-10-7-9-22(18-24)29(42)41-17-16-40(23(19-41)20-45-28)15-14-32(12-13-32)33(34,35)36/h5-11,18,23H,12-17,19-20H2,1-4H3,(H,37,38,39)
InChIKeyPKJDJYLOYBKMAP-UHFFFAOYSA-N
XLogP5.80
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?
The IUPAC name of 13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one (CID 163242924) is 13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one.
What is the SMILES notation for 13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?
The canonical SMILES for 13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one is Cc1ccccc1-c1nc2nc(c1C(C)(C)C)OCC1CN(CCN1CCC1(C(F)(F)F)CC1)C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of 13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?
The InChIKey is PKJDJYLOYBKMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5O4S/c1-21-8-5-6-11-25(21)27-26(31(2,3)4)28-38-30(37-27)39-46(43,44)24-10-7-9-22(18-24)29(42)41-17-16-40(23(19-41)20-45-28)15-14-32(12-13-32)33(34,35)36/h5-11,18,23H,12-17,19-20H2,1-4H3,(H,37,38,39).
What are the key properties of 13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?
13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one has a molecular weight of 657.76 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one is sourced from PubChem (CID 163242924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).