[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid

C18H18F3N3O4S — CID 69277916

IUPAC[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid
SMILESN#Cc1ccc(N2C[C@H]3[C@H]4CC[C@H](C4)[C@@]3(CNC(=O)O)S2(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C18H18F3N3O4S/c19-18(20,21)14-6-13(4-2-11(14)7-22)24-8-15-10-1-3-12(5-10)17(15,29(24,27)28)9-23-16(25)26/h2,4,6,10,12,15,23H,1,3,5,8-9H2,(H,25,26)/t10-,12+,15-,17+/m0/s1
InChIKeyMXZWCNUPEOQNCE-AGLBBYSZSA-N
MW429.42 g/mol
LogP2.78
Rot. Bonds3

About [(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid

[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid (PubChem CID 69277916) has the molecular formula C18H18F3N3O4S and a molecular weight of 429.42 g/mol. Its IUPAC name is [(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid
PubChem CID69277916
Molecular FormulaC18H18F3N3O4S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC Name[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid
SMILESN#Cc1ccc(N2C[C@H]3[C@H]4CC[C@H](C4)[C@@]3(CNC(=O)O)S2(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C18H18F3N3O4S/c19-18(20,21)14-6-13(4-2-11(14)7-22)24-8-15-10-1-3-12(5-10)17(15,29(24,27)28)9-23-16(25)26/h2,4,6,10,12,15,23H,1,3,5,8-9H2,(H,25,26)/t10-,12+,15-,17+/m0/s1
InChIKeyMXZWCNUPEOQNCE-AGLBBYSZSA-N
XLogP2.78
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid with MolForge

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Related Compounds

N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide
CID 69275686
4-[(1R,2R,6R,7S)-3,3-dihydroxy-2-(methoxymethyl)-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69267449
4-[(1R,2R,6R,7S,8R)-8-hydroxy-2-(methoxymethyl)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707261
4-[(1R,2R,6R,7S)-2-(methoxymethyl)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707234
ethyl (1S,2R,6R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate
CID 71046496
4-[(1R,2R,6R,7S)-5-ethyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 71046747
4-[(1S,2R,6R,7R)-2-(2-methoxyethyl)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 162584480
4-[(1S,2S,6R,7S,9S)-9-isocyano-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707319
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,2R,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 162584483

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid?
The IUPAC name of [(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid (CID 69277916) is [(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid.
What is the SMILES notation for [(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid?
The canonical SMILES for [(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid is N#Cc1ccc(N2C[C@H]3[C@H]4CC[C@H](C4)[C@@]3(CNC(=O)O)S2(=O)=O)cc1C(F)(F)F.
What is the InChIKey of [(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid?
The InChIKey is MXZWCNUPEOQNCE-AGLBBYSZSA-N. The full InChI is InChI=1S/C18H18F3N3O4S/c19-18(20,21)14-6-13(4-2-11(14)7-22)24-8-15-10-1-3-12(5-10)17(15,29(24,27)28)9-23-16(25)26/h2,4,6,10,12,15,23H,1,3,5,8-9H2,(H,25,26)/t10-,12+,15-,17+/m0/s1.
What are the key properties of [(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid?
[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid has a molecular weight of 429.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid is sourced from PubChem (CID 69277916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).