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

C22H30FN5O — CID 11942321

IUPAC(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCCCCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccc(F)cc2)nn1
InChIInChI=1S/C22H30FN5O/c1-2-3-4-19-13-28(26-25-19)14-20-11-17-9-10-27(20)15-21(17)22(29)24-12-16-5-7-18(23)8-6-16/h5-8,13,17,20-21H,2-4,9-12,14-15H2,1H3,(H,24,29)/t17-,20+,21-/m0/s1
InChIKeyOFNIOSJUZRLBFG-WMQCIHAUSA-N
MW399.51 g/mol
LogP2.79
Rot. Bonds8

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

(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942321) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942321
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCCCCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccc(F)cc2)nn1
InChIInChI=1S/C22H30FN5O/c1-2-3-4-19-13-28(26-25-19)14-20-11-17-9-10-27(20)15-21(17)22(29)24-12-16-5-7-18(23)8-6-16/h5-8,13,17,20-21H,2-4,9-12,14-15H2,1H3,(H,24,29)/t17-,20+,21-/m0/s1
InChIKeyOFNIOSJUZRLBFG-WMQCIHAUSA-N
XLogP2.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 155531034
CID 155531034
CID 649632
CID 649632
CID 155532469
CID 155532469
CID 155542132
CID 155542132
CID 146676771
CID 146676771
CID 146676773
CID 146676773
CID 146676774
CID 146676774
CID 146676775
CID 146676775
CID 146676783
CID 146676783
CID 146676784
CID 146676784
CID 146676785
CID 146676785
CID 165138556
CID 165138556

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942321) is (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CCCCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccc(F)cc2)nn1.
What is the InChIKey of (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is OFNIOSJUZRLBFG-WMQCIHAUSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-2-3-4-19-13-28(26-25-19)14-20-11-17-9-10-27(20)15-21(17)22(29)24-12-16-5-7-18(23)8-6-16/h5-8,13,17,20-21H,2-4,9-12,14-15H2,1H3,(H,24,29)/t17-,20+,21-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).