(1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile

C20H22F4N6O2 — CID 166771285

IUPAC(1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCC(C)n1nc(NC2[C@@H]3CC[C@H]2CN(C#N)C3)nc1Oc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C20H22F4N6O2/c1-11(2)30-19(31-14-5-6-16(15(21)7-14)32-20(22,23)24)27-18(28-30)26-17-12-3-4-13(17)9-29(8-12)10-25/h5-7,11-13,17H,3-4,8-9H2,1-2H3,(H,26,28)/t12-,13+,17?
InChIKeyCZNVBALIVGKVBZ-MPYYAJLASA-N
MW454.43 g/mol
LogP4.29
Rot. Bonds6

About (1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile

(1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 166771285) has the molecular formula C20H22F4N6O2 and a molecular weight of 454.43 g/mol. Its IUPAC name is (1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name(1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID166771285
Molecular FormulaC20H22F4N6O2
Molecular Weight454.43 g/mol
Exact Mass454.17
IUPAC Name(1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCC(C)n1nc(NC2[C@@H]3CC[C@H]2CN(C#N)C3)nc1Oc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C20H22F4N6O2/c1-11(2)30-19(31-14-5-6-16(15(21)7-14)32-20(22,23)24)27-18(28-30)26-17-12-3-4-13(17)9-29(8-12)10-25/h5-7,11-13,17H,3-4,8-9H2,1-2H3,(H,26,28)/t12-,13+,17?
InChIKeyCZNVBALIVGKVBZ-MPYYAJLASA-N
XLogP4.29
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of (1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile (CID 166771285) is (1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for (1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for (1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile is CC(C)n1nc(NC2[C@@H]3CC[C@H]2CN(C#N)C3)nc1Oc1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of (1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is CZNVBALIVGKVBZ-MPYYAJLASA-N. The full InChI is InChI=1S/C20H22F4N6O2/c1-11(2)30-19(31-14-5-6-16(15(21)7-14)32-20(22,23)24)27-18(28-30)26-17-12-3-4-13(17)9-29(8-12)10-25/h5-7,11-13,17H,3-4,8-9H2,1-2H3,(H,26,28)/t12-,13+,17?.
What are the key properties of (1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile?
(1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 454.43 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 166771285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).