(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

C28H35F3N4O5S — CID 146117295

IUPAC(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
SMILESCCCO[C@@H]1C[C@H]2C(=O)NC3(CCOc4ccc(C(F)(F)F)cc4S(=O)(=O)N2C1)CCN(Cc1ccccn1)CC3
InChIInChI=1S/C28H35F3N4O5S/c1-2-14-39-22-17-23-26(36)33-27(8-12-34(13-9-27)18-21-5-3-4-11-32-21)10-15-40-24-7-6-20(28(29,30)31)16-25(24)41(37,38)35(23)19-22/h3-7,11,16,22-23H,2,8-10,12-15,17-19H2,1H3,(H,33,36)/t22-,23+/m1/s1
InChIKeyANBWNIJTAFERKD-PKTZIBPZSA-N
MW596.67 g/mol
LogP3.59
Rot. Bonds5

About (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

(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 (PubChem CID 146117295) has the molecular formula C28H35F3N4O5S and a molecular weight of 596.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146117295
Molecular FormulaC28H35F3N4O5S
Molecular Weight596.67 g/mol
Exact Mass596.23
IUPAC Name(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
SMILESCCCO[C@@H]1C[C@H]2C(=O)NC3(CCOc4ccc(C(F)(F)F)cc4S(=O)(=O)N2C1)CCN(Cc1ccccn1)CC3
InChIInChI=1S/C28H35F3N4O5S/c1-2-14-39-22-17-23-26(36)33-27(8-12-34(13-9-27)18-21-5-3-4-11-32-21)10-15-40-24-7-6-20(28(29,30)31)16-25(24)41(37,38)35(23)19-22/h3-7,11,16,22-23H,2,8-10,12-15,17-19H2,1H3,(H,33,36)/t22-,23+/m1/s1
InChIKeyANBWNIJTAFERKD-PKTZIBPZSA-N
XLogP3.59
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.67
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 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)-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
(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
2-[[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]pyridine
CID 56886415
3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid)
CID 171686237
1'-(pyridin-2-ylmethyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 97375615
4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183042
1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97361143
(3R)-3-ethoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97450678
N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155847565
N,N-dimethyl-2-[2-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-4-yl]ethoxy]acetamide
CID 131677276

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCO[C@@H]1C[C@H]2C(=O)NC3(CCOc4ccc(C(F)(F)F)cc4S(=O)(=O)N2C1)CCN(Cc1ccccn1)CC3.
What is the InChIKey of (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?
The InChIKey is ANBWNIJTAFERKD-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H35F3N4O5S/c1-2-14-39-22-17-23-26(36)33-27(8-12-34(13-9-27)18-21-5-3-4-11-32-21)10-15-40-24-7-6-20(28(29,30)31)16-25(24)41(37,38)35(23)19-22/h3-7,11,16,22-23H,2,8-10,12-15,17-19H2,1H3,(H,33,36)/t22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 596.67 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146117295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).