(1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid

C23H25F3N4O7S — CID 155844880

IUPAC(1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(NC(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(Cc2ccncc2)S4(=O)=O)O3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O5S.C2HF3O2/c1-29-17-4-2-3-16(9-17)23-20(26)24-12-18-10-19-21(13-24,30-18)14-25(31(19,27)28)11-15-5-7-22-8-6-15;3-2(4,5)1(6)7/h2-9,18-19H,10-14H2,1H3,(H,23,26);(H,6,7)/t18-,19+,21+;/m1./s1
InChIKeyNQKJVZJVQVFDHD-LINKRLRISA-N
MW558.54 g/mol
LogP2.31
Rot. Bonds4

About (1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid

(1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155844880) has the molecular formula C23H25F3N4O7S and a molecular weight of 558.54 g/mol. Its IUPAC name is (1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155844880
Molecular FormulaC23H25F3N4O7S
Molecular Weight558.54 g/mol
Exact Mass558.14
IUPAC Name(1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(NC(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(Cc2ccncc2)S4(=O)=O)O3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O5S.C2HF3O2/c1-29-17-4-2-3-16(9-17)23-20(26)24-12-18-10-19-21(13-24,30-18)14-25(31(19,27)28)11-15-5-7-22-8-6-15;3-2(4,5)1(6)7/h2-9,18-19H,10-14H2,1H3,(H,23,26);(H,6,7)/t18-,19+,21+;/m1./s1
InChIKeyNQKJVZJVQVFDHD-LINKRLRISA-N
XLogP2.31
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.54
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155857955
1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone
CID 97441516
(1S,5S,7R)-4,4-dioxo-N-(2-phenylethyl)-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 171673076
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methoxyphenyl)methanone
CID 133136864
1-[(1R,5R,7S)-3-[2-(3-methoxyphenyl)ethyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-methylpropan-1-one
CID 133142610
[(1R,5R,7S)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methoxyphenyl)methanone
CID 133141051
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133140106
N-(3-methoxyphenyl)-3-(triazol-1-yl)azetidine-1-carboxamide
CID 121154881
N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
(3R)-3-hydroxy-N-(3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 95784287
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3R,4S)-4-tert-butyl-3-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 97261232

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid (CID 155844880) is (1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(NC(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(Cc2ccncc2)S4(=O)=O)O3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NQKJVZJVQVFDHD-LINKRLRISA-N. The full InChI is InChI=1S/C21H24N4O5S.C2HF3O2/c1-29-17-4-2-3-16(9-17)23-20(26)24-12-18-10-19-21(13-24,30-18)14-25(31(19,27)28)11-15-5-7-22-8-6-15;3-2(4,5)1(6)7/h2-9,18-19H,10-14H2,1H3,(H,23,26);(H,6,7)/t18-,19+,21+;/m1./s1.
What are the key properties of (1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
(1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 558.54 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-N-(3-methoxyphenyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).