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

C21H29FN5O2+ — CID 11942324

IUPAC(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)(O)c1cn(C[C@H]2C[C@@H]3CC[NH+]2C[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)/p+1/t15-,17+,18-/m0/s1
InChIKeyMXOMAJDLHYNSIJ-JQHSSLGASA-O
MW402.49 g/mol
LogP0.25
Rot. Bonds6

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

(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942324) has the molecular formula C21H29FN5O2+ and a molecular weight of 402.49 g/mol. Its IUPAC name is (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azoniabicyclo[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-azoniabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942324
Molecular FormulaC21H29FN5O2+
Molecular Weight402.49 g/mol
Exact Mass402.23
IUPAC Name(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)(O)c1cn(C[C@H]2C[C@@H]3CC[NH+]2C[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)/p+1/t15-,17+,18-/m0/s1
InChIKeyMXOMAJDLHYNSIJ-JQHSSLGASA-O
XLogP0.25
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941804
(3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942220
(3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942014
N-benzyl-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148566
(3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942554
(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942646
(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942590
(3R,4R,6R)-N-cyclopropyl-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942230
(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942256
(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941890
2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol
CID 102031317
(3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162797164

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-azoniabicyclo[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-azoniabicyclo[2.2.2]octane-3-carboxamide (CID 11942324) is (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azoniabicyclo[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-azoniabicyclo[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-azoniabicyclo[2.2.2]octane-3-carboxamide is CC(C)(O)c1cn(C[C@H]2C[C@@H]3CC[NH+]2C[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-azoniabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is MXOMAJDLHYNSIJ-JQHSSLGASA-O. 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)/p+1/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-azoniabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).