(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

C24H27F3N4O6S — CID 171673076

IUPAC(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
SMILESO=C(NCCc1ccccc1)N1C[C@H]2C[C@H]3[C@](C1)(CN(Cc1ccncc1)S3(=O)=O)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O4S.C2HF3O2/c27-21(24-11-8-17-4-2-1-3-5-17)25-14-19-12-20-22(15-25,30-19)16-26(31(20,28)29)13-18-6-9-23-10-7-18;3-2(4,5)1(6)7/h1-7,9-10,19-20H,8,11-16H2,(H,24,27);(H,6,7)/t19-,20+,22+;/m1./s1
InChIKeyXJJJXOXXFLJNTP-YBSNCERTSA-N
MW556.56 g/mol
LogP2.02
Rot. Bonds5

About (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

(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 (PubChem CID 171673076) has the molecular formula C24H27F3N4O6S and a molecular weight of 556.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171673076
Molecular FormulaC24H27F3N4O6S
Molecular Weight556.56 g/mol
Exact Mass556.16
IUPAC Name(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
SMILESO=C(NCCc1ccccc1)N1C[C@H]2C[C@H]3[C@](C1)(CN(Cc1ccncc1)S3(=O)=O)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O4S.C2HF3O2/c27-21(24-11-8-17-4-2-1-3-5-17)25-14-19-12-20-22(15-25,30-19)16-26(31(20,28)29)13-18-6-9-23-10-7-18;3-2(4,5)1(6)7/h1-7,9-10,19-20H,8,11-16H2,(H,24,27);(H,6,7)/t19-,20+,22+;/m1./s1
InChIKeyXJJJXOXXFLJNTP-YBSNCERTSA-N
XLogP2.02
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.56
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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
(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
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]ethanone
CID 155900081
(1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
CID 155902648
[(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]-pyridin-4-ylmethanone
CID 133135599
cyclobutyl-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
CID 155902491
[(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
[(1S,5S,7R)-3-[(4-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441498
[(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155856342
2-[1-(2-pyridin-4-ylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682944
(3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 155955584
N-(2-pyridin-4-ylethyl)piperidine-1-carboxamide
CID 113258758

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCc1ccccc1)N1C[C@H]2C[C@H]3[C@](C1)(CN(Cc1ccncc1)S3(=O)=O)O2.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is XJJJXOXXFLJNTP-YBSNCERTSA-N. The full InChI is InChI=1S/C22H26N4O4S.C2HF3O2/c27-21(24-11-8-17-4-2-1-3-5-17)25-14-19-12-20-22(15-25,30-19)16-26(31(20,28)29)13-18-6-9-23-10-7-18;3-2(4,5)1(6)7/h1-7,9-10,19-20H,8,11-16H2,(H,24,27);(H,6,7)/t19-,20+,22+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 556.56 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171673076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).