(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]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

C31H40F3N7O4S — CID 139400229

IUPAC(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]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(CC5CCC(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C31H40F3N7O4S/c1-30(2)17-21-5-4-14-35-24-6-3-7-26(36-24)46(44,45)38-28(42)23-12-13-25(37-27(23)41(30)19-21)40-16-15-39(29(40)43)18-20-8-10-22(11-9-20)31(32,33)34/h3,6-7,12-13,20-22H,4-5,8-11,14-19H2,1-2H3,(H,35,36)(H,38,42)/t20?,21-,22?/m0/s1
InChIKeyNEEHGWQPPBIMKC-ORFBVSJDSA-N
MW663.77 g/mol
LogP5.02
Rot. Bonds3

About (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]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-[[4-(trifluoromethyl)cyclohexyl]methyl]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 139400229) has the molecular formula C31H40F3N7O4S and a molecular weight of 663.77 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]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-[[4-(trifluoromethyl)cyclohexyl]methyl]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 CID139400229
Molecular FormulaC31H40F3N7O4S
Molecular Weight663.77 g/mol
Exact Mass663.28
IUPAC Name(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]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(CC5CCC(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C31H40F3N7O4S/c1-30(2)17-21-5-4-14-35-24-6-3-7-26(36-24)46(44,45)38-28(42)23-12-13-25(37-27(23)41(30)19-21)40-16-15-39(29(40)43)18-20-8-10-22(11-9-20)31(32,33)34/h3,6-7,12-13,20-22H,4-5,8-11,14-19H2,1-2H3,(H,35,36)(H,38,42)/t20?,21-,22?/m0/s1
InChIKeyNEEHGWQPPBIMKC-ORFBVSJDSA-N
XLogP5.02
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]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-[[4-(trifluoromethyl)cyclohexyl]methyl]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-[[4-(trifluoromethyl)cyclohexyl]methyl]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 139400229) is (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]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-[[4-(trifluoromethyl)cyclohexyl]methyl]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-[[4-(trifluoromethyl)cyclohexyl]methyl]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(CC5CCC(C(F)(F)F)CC5)C4=O)nc3N1C2.
What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]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 NEEHGWQPPBIMKC-ORFBVSJDSA-N. The full InChI is InChI=1S/C31H40F3N7O4S/c1-30(2)17-21-5-4-14-35-24-6-3-7-26(36-24)46(44,45)38-28(42)23-12-13-25(37-27(23)41(30)19-21)40-16-15-39(29(40)43)18-20-8-10-22(11-9-20)31(32,33)34/h3,6-7,12-13,20-22H,4-5,8-11,14-19H2,1-2H3,(H,35,36)(H,38,42)/t20?,21-,22?/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]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-[[4-(trifluoromethyl)cyclohexyl]methyl]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 663.77 g/mol, XLogP of 5.02, 3 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-[[4-(trifluoromethyl)cyclohexyl]methyl]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 139400229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).