(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C29H36F3N7O4S — CID 139400087

IUPAC(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C29H36F3N7O4S/c1-27(2)17-19-5-4-13-33-21-6-3-7-23(34-21)44(42,43)36-25(40)20-8-9-22(35-24(20)39(27)18-19)38-16-15-37(26(38)41)14-12-28(10-11-28)29(30,31)32/h3,6-9,19H,4-5,10-18H2,1-2H3,(H,33,34)(H,36,40)/t19-/m0/s1
InChIKeyJPRIXXLZYUNHIE-IBGZPJMESA-N
MW635.71 g/mol
LogP4.38
Rot. Bonds4

About (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 139400087) has the molecular formula C29H36F3N7O4S and a molecular weight of 635.71 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID139400087
Molecular FormulaC29H36F3N7O4S
Molecular Weight635.71 g/mol
Exact Mass635.25
IUPAC Name(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C29H36F3N7O4S/c1-27(2)17-19-5-4-13-33-21-6-3-7-23(34-21)44(42,43)36-25(40)20-8-9-22(35-24(20)39(27)18-19)38-16-15-37(26(38)41)14-12-28(10-11-28)29(30,31)32/h3,6-9,19H,4-5,10-18H2,1-2H3,(H,33,34)(H,36,40)/t19-/m0/s1
InChIKeyJPRIXXLZYUNHIE-IBGZPJMESA-N
XLogP4.38
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 139400087) is (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CCC5(C(F)(F)F)CC5)C4=O)nc3N1C2.
What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is JPRIXXLZYUNHIE-IBGZPJMESA-N. The full InChI is InChI=1S/C29H36F3N7O4S/c1-27(2)17-19-5-4-13-33-21-6-3-7-23(34-21)44(42,43)36-25(40)20-8-9-22(35-24(20)39(27)18-19)38-16-15-37(26(38)41)14-12-28(10-11-28)29(30,31)32/h3,6-9,19H,4-5,10-18H2,1-2H3,(H,33,34)(H,36,40)/t19-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 635.71 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 139400087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).