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

C23H30FN5O2 — CID 11942948

IUPAC(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1
InChIInChI=1S/C23H30FN5O2/c24-18-5-3-16(4-6-18)12-25-22(30)20-14-28-10-7-17(20)11-19(28)13-29-15-21(26-27-29)23(31)8-1-2-9-23/h3-6,15,17,19-20,31H,1-2,7-14H2,(H,25,30)/t17-,19+,20-/m0/s1
InChIKeyZSTBMXUYQXDYKA-SXLOBPIMSA-N
MW427.52 g/mol
LogP2.21
Rot. Bonds6

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

(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942948) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942948
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1
InChIInChI=1S/C23H30FN5O2/c24-18-5-3-16(4-6-18)12-25-22(30)20-14-28-10-7-17(20)11-19(28)13-29-15-21(26-27-29)23(31)8-1-2-9-23/h3-6,15,17,19-20,31H,1-2,7-14H2,(H,25,30)/t17-,19+,20-/m0/s1
InChIKeyZSTBMXUYQXDYKA-SXLOBPIMSA-N
XLogP2.21
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942948) is (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NCc1ccc(F)cc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1.
What is the InChIKey of (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is ZSTBMXUYQXDYKA-SXLOBPIMSA-N. The full InChI is InChI=1S/C23H30FN5O2/c24-18-5-3-16(4-6-18)12-25-22(30)20-14-28-10-7-17(20)11-19(28)13-29-15-21(26-27-29)23(31)8-1-2-9-23/h3-6,15,17,19-20,31H,1-2,7-14H2,(H,25,30)/t17-,19+,20-/m0/s1.
What are the key properties of (3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 427.52 g/mol, XLogP of 2.21, 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-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).