(5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one

C28H38F5N3O5S — CID 146117306

IUPAC(5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
SMILESCCCO[C@@H]1C[C@H]2C(=O)NC3(CCOc4ccc(C(F)(F)F)cc4S(=O)(=O)N2C1)CCN(C1CCC(F)(F)CC1)CC3
InChIInChI=1S/C28H38F5N3O5S/c1-2-14-40-21-17-22-25(37)34-26(9-12-35(13-10-26)20-5-7-27(29,30)8-6-20)11-15-41-23-4-3-19(28(31,32)33)16-24(23)42(38,39)36(22)18-21/h3-4,16,20-22H,2,5-15,17-18H2,1H3,(H,34,37)/t21-,22+/m1/s1
InChIKeyHVSDIOVFMRDXOM-YADHBBJMSA-N
MW623.69 g/mol
LogP4.57
Rot. Bonds4

About (5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one

(5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one (PubChem CID 146117306) has the molecular formula C28H38F5N3O5S and a molecular weight of 623.69 g/mol. Its IUPAC name is (5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one.

Molecular Properties

Compound Name(5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
PubChem CID146117306
Molecular FormulaC28H38F5N3O5S
Molecular Weight623.69 g/mol
Exact Mass623.25
IUPAC Name(5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
SMILESCCCO[C@@H]1C[C@H]2C(=O)NC3(CCOc4ccc(C(F)(F)F)cc4S(=O)(=O)N2C1)CCN(C1CCC(F)(F)CC1)CC3
InChIInChI=1S/C28H38F5N3O5S/c1-2-14-40-21-17-22-25(37)34-26(9-12-35(13-10-26)20-5-7-27(29,30)8-6-20)11-15-41-23-4-3-19(28(31,32)33)16-24(23)42(38,39)36(22)18-21/h3-4,16,20-22H,2,5-15,17-18H2,1H3,(H,34,37)/t21-,22+/m1/s1
InChIKeyHVSDIOVFMRDXOM-YADHBBJMSA-N
XLogP4.57
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.69
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one with MolForge

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Related Compounds

(5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
CID 146117292
(5R,7S)-2,2-dioxo-5-propoxy-1'-(pyridin-2-ylmethyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
CID 146117295
(5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
CID 146117242
(5R,7S)-1'-[(2-chlorophenyl)methyl]-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2,2-dioxo-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
CID 146117262
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]oxolan-2-one
CID 91811552
2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 115502303
1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperazine
CID 70922738
(3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione
CID 146117058
1-[2-[(3S,5S)-1-[(3R)-1-(4,4-difluorocyclohexyl)-3-fluoropyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195484
3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one
CID 46689433
butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate
CID 159187900
1-cyclopropyl-3-[2-methyl-4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 102751225

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one?
The IUPAC name of (5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one (CID 146117306) is (5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one.
What is the SMILES notation for (5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one?
The canonical SMILES for (5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one is CCCO[C@@H]1C[C@H]2C(=O)NC3(CCOc4ccc(C(F)(F)F)cc4S(=O)(=O)N2C1)CCN(C1CCC(F)(F)CC1)CC3.
What is the InChIKey of (5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one?
The InChIKey is HVSDIOVFMRDXOM-YADHBBJMSA-N. The full InChI is InChI=1S/C28H38F5N3O5S/c1-2-14-40-21-17-22-25(37)34-26(9-12-35(13-10-26)20-5-7-27(29,30)8-6-20)11-15-41-23-4-3-19(28(31,32)33)16-24(23)42(38,39)36(22)18-21/h3-4,16,20-22H,2,5-15,17-18H2,1H3,(H,34,37)/t21-,22+/m1/s1.
What are the key properties of (5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one?
(5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one has a molecular weight of 623.69 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one is sourced from PubChem (CID 146117306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).