(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C21H28FN5O2 — CID 11942325

IUPAC(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)(O)c1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccc(F)cc2)nn1
InChIInChI=1S/C21H28FN5O2/c1-21(2,29)19-13-27(25-24-19)11-17-9-15-7-8-26(17)12-18(15)20(28)23-10-14-3-5-16(22)6-4-14/h3-6,13,15,17-18,29H,7-12H2,1-2H3,(H,23,28)/t15-,17+,18-/m0/s1
InChIKeyMXOMAJDLHYNSIJ-JQHSSLGASA-N
MW401.49 g/mol
LogP1.67
Rot. Bonds6

About (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942325) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942325
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)(O)c1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccc(F)cc2)nn1
InChIInChI=1S/C21H28FN5O2/c1-21(2,29)19-13-27(25-24-19)11-17-9-15-7-8-26(17)12-18(15)20(28)23-10-14-3-5-16(22)6-4-14/h3-6,13,15,17-18,29H,7-12H2,1-2H3,(H,23,28)/t15-,17+,18-/m0/s1
InChIKeyMXOMAJDLHYNSIJ-JQHSSLGASA-N
XLogP1.67
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942325) is (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CC(C)(O)c1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccc(F)cc2)nn1.
What is the InChIKey of (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is MXOMAJDLHYNSIJ-JQHSSLGASA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-21(2,29)19-13-27(25-24-19)11-17-9-15-7-8-26(17)12-18(15)20(28)23-10-14-3-5-16(22)6-4-14/h3-6,13,15,17-18,29H,7-12H2,1-2H3,(H,23,28)/t15-,17+,18-/m0/s1.
What are the key properties of (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).