(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

C36H38ClF3N6O6S — CID 146117262

IUPAC(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
SMILESCOc1ccccc1-n1cc(CO[C@@H]2C[C@H]3C(=O)NC4(CCOc5ccc(C(F)(F)F)cc5S(=O)(=O)N3C2)CCN(Cc2ccccc2Cl)CC4)nn1
InChIInChI=1S/C36H38ClF3N6O6S/c1-50-31-9-5-4-8-29(31)45-21-26(42-43-45)23-52-27-19-30-34(47)41-35(12-15-44(16-13-35)20-24-6-2-3-7-28(24)37)14-17-51-32-11-10-25(36(38,39)40)18-33(32)53(48,49)46(30)22-27/h2-11,18,21,27,30H,12-17,19-20,22-23H2,1H3,(H,41,47)/t27-,30+/m1/s1
InChIKeyFWVAHDBAFKKBMI-OFSOJUDTSA-N
MW775.25 g/mol
LogP5.23
Rot. Bonds7

About (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

(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 (PubChem CID 146117262) has the molecular formula C36H38ClF3N6O6S and a molecular weight of 775.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146117262
Molecular FormulaC36H38ClF3N6O6S
Molecular Weight775.25 g/mol
Exact Mass774.22
IUPAC Name(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
SMILESCOc1ccccc1-n1cc(CO[C@@H]2C[C@H]3C(=O)NC4(CCOc5ccc(C(F)(F)F)cc5S(=O)(=O)N3C2)CCN(Cc2ccccc2Cl)CC4)nn1
InChIInChI=1S/C36H38ClF3N6O6S/c1-50-31-9-5-4-8-29(31)45-21-26(42-43-45)23-52-27-19-30-34(47)41-35(12-15-44(16-13-35)20-24-6-2-3-7-28(24)37)14-17-51-32-11-10-25(36(38,39)40)18-33(32)53(48,49)46(30)22-27/h2-11,18,21,27,30H,12-17,19-20,22-23H2,1H3,(H,41,47)/t27-,30+/m1/s1
InChIKeyFWVAHDBAFKKBMI-OFSOJUDTSA-N
XLogP5.23
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.25
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (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 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)-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)-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
(3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117527
2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 163047651
1-[(2-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1351397
[1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
CID 166230021
(3R)-8-[(2-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 97418763
(16S,18S)-1'-benzyl-18-[4-(methoxymethyl)triazol-1-yl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116385
(8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979119
N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide
CID 146117458
(4S)-3'-[(2-chlorophenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 2516578

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1-n1cc(CO[C@@H]2C[C@H]3C(=O)NC4(CCOc5ccc(C(F)(F)F)cc5S(=O)(=O)N3C2)CCN(Cc2ccccc2Cl)CC4)nn1.
What is the InChIKey of (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?
The InChIKey is FWVAHDBAFKKBMI-OFSOJUDTSA-N. The full InChI is InChI=1S/C36H38ClF3N6O6S/c1-50-31-9-5-4-8-29(31)45-21-26(42-43-45)23-52-27-19-30-34(47)41-35(12-15-44(16-13-35)20-24-6-2-3-7-28(24)37)14-17-51-32-11-10-25(36(38,39)40)18-33(32)53(48,49)46(30)22-27/h2-11,18,21,27,30H,12-17,19-20,22-23H2,1H3,(H,41,47)/t27-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 775.25 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146117262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).