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

C16H17F3N2O3S — CID 69268533

IUPAC2-(trifluoromethyl)-4-[(1R,2S,6S,7R,8S)-3,3,8-trihydroxy-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@@H]3[C@H]4C[C@H](C[C@@H]4O)[C@@H]3S2(O)O)cc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O3S/c17-16(18,19)13-5-10(2-1-8(13)6-20)21-7-12-11-3-9(4-14(11)22)15(12)25(21,23)24/h1-2,5,9,11-12,14-15,22-24H,3-4,7H2/t9-,11-,12-,14+,15+/m1/s1
InChIKeyBWUVKEPRBTUFCW-SLTBLMCHSA-N
MW374.38 g/mol
LogP3.45
Rot. Bonds1

About 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

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 (PubChem CID 69268533) has the molecular formula C16H17F3N2O3S and a molecular weight of 374.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[(1R,2S,6S,7R,8S)-3,3,8-trihydroxy-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
PubChem CID69268533
Molecular FormulaC16H17F3N2O3S
Molecular Weight374.38 g/mol
Exact Mass374.09
IUPAC Name2-(trifluoromethyl)-4-[(1R,2S,6S,7R,8S)-3,3,8-trihydroxy-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@@H]3[C@H]4C[C@H](C[C@@H]4O)[C@@H]3S2(O)O)cc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O3S/c17-16(18,19)13-5-10(2-1-8(13)6-20)21-7-12-11-3-9(4-14(11)22)15(12)25(21,23)24/h1-2,5,9,11-12,14-15,22-24H,3-4,7H2/t9-,11-,12-,14+,15+/m1/s1
InChIKeyBWUVKEPRBTUFCW-SLTBLMCHSA-N
XLogP3.45
TPSA87.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[(1S,2R,6R,7R)-3,3-dihydroxy-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68511094
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
2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 69267406
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,7R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68511090
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(N2C[C@@H]3[C@H]4C[C@H](C[C@@H]4O)[C@@H]3S2(O)O)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BWUVKEPRBTUFCW-SLTBLMCHSA-N. The full InChI is InChI=1S/C16H17F3N2O3S/c17-16(18,19)13-5-10(2-1-8(13)6-20)21-7-12-11-3-9(4-14(11)22)15(12)25(21,23)24/h1-2,5,9,11-12,14-15,22-24H,3-4,7H2/t9-,11-,12-,14+,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 374.38 g/mol, XLogP of 3.45, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69268533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).