acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine

C25H26F3N3O2S — CID 143641164

IUPACacetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine
SMILESC#C.N#Cc1ccc(N2C[C@H]3[C@H]4CC[C@@H](C4)[C@H]3S2(=O)=O)cc1C(F)(F)F.NCc1ccccc1
InChIInChI=1S/C16H15F3N2O2S.C7H9N.C2H2/c17-16(18,19)14-6-12(4-3-11(14)7-20)21-8-13-9-1-2-10(5-9)15(13)24(21,22)23;8-6-7-4-2-1-3-5-7;1-2/h3-4,6,9-10,13,15H,1-2,5,8H2;1-5H,6,8H2;1-2H/t9-,10-,13-,15+;;/m0../s1
InChIKeyOCPFWCJKJHGMDB-HXOUCICPSA-N
MW489.56 g/mol
LogP4.54
Rot. Bonds2

About acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine

acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine (PubChem CID 143641164) has the molecular formula C25H26F3N3O2S and a molecular weight of 489.56 g/mol. Its IUPAC name is acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine.

Molecular Properties

Compound Nameacetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine
PubChem CID143641164
Molecular FormulaC25H26F3N3O2S
Molecular Weight489.56 g/mol
Exact Mass489.17
IUPAC Nameacetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine
SMILESC#C.N#Cc1ccc(N2C[C@H]3[C@H]4CC[C@@H](C4)[C@H]3S2(=O)=O)cc1C(F)(F)F.NCc1ccccc1
InChIInChI=1S/C16H15F3N2O2S.C7H9N.C2H2/c17-16(18,19)14-6-12(4-3-11(14)7-20)21-8-13-9-1-2-10(5-9)15(13)24(21,22)23;8-6-7-4-2-1-3-5-7;1-2/h3-4,6,9-10,13,15H,1-2,5,8H2;1-5H,6,8H2;1-2H/t9-,10-,13-,15+;;/m0../s1
InChIKeyOCPFWCJKJHGMDB-HXOUCICPSA-N
XLogP4.54
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine with MolForge

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Related Compounds

4-[(1R,2R,6R,7S,8S)-8-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707264
4-[(1S,2R,6R,7S,8R)-8-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69268057
4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69268954
4-[(1R,2S,6R,7S,8S,9R)-8,9-dihydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 24851950
4-[(1S,2R,6R,7R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68511090
4-[(1R,2S,6S,7S,8R)-8-amino-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59529724
4-[(1R,2R,6R,7S,9R)-9-amino-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68506593
4-[(1R,2S,6S,7R,8R)-8-hydroxy-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68511319
4-[(1S,2R,6R,7S,8S)-8-fluoro-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68514442
2-(trifluoromethyl)-4-[(1S,2S,6R,7R,9R)-3,3,9-trihydroxy-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 69268949
2-(trifluoromethyl)-4-[(1R,2S,6S,7R,8S)-3,3,8-trihydroxy-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 69268533
methyl N-[(1S,2S,6S,7S,9S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-9-yl]carbamate
CID 59529717

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine?
The IUPAC name of acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine (CID 143641164) is acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine.
What is the SMILES notation for acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine?
The canonical SMILES for acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine is C#C.N#Cc1ccc(N2C[C@H]3[C@H]4CC[C@@H](C4)[C@H]3S2(=O)=O)cc1C(F)(F)F.NCc1ccccc1.
What is the InChIKey of acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine?
The InChIKey is OCPFWCJKJHGMDB-HXOUCICPSA-N. The full InChI is InChI=1S/C16H15F3N2O2S.C7H9N.C2H2/c17-16(18,19)14-6-12(4-3-11(14)7-20)21-8-13-9-1-2-10(5-9)15(13)24(21,22)23;8-6-7-4-2-1-3-5-7;1-2/h3-4,6,9-10,13,15H,1-2,5,8H2;1-5H,6,8H2;1-2H/t9-,10-,13-,15+;;/m0../s1.
What are the key properties of acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine?
acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine has a molecular weight of 489.56 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine is sourced from PubChem (CID 143641164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).