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

C25H34FN5O — CID 11942311

IUPAC(3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1
InChIInChI=1S/C25H34FN5O/c26-21-8-6-19(7-9-21)14-27-25(32)24-17-30-11-10-20(24)13-23(30)16-31-15-22(28-29-31)12-18-4-2-1-3-5-18/h6-9,15,18,20,23-24H,1-5,10-14,16-17H2,(H,27,32)/t20-,23+,24-/m0/s1
InChIKeySRMNDNZGEIWKBG-ZTCOLXNVSA-N
MW439.58 g/mol
LogP3.57
Rot. Bonds7

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

(3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942311) has the molecular formula C25H34FN5O and a molecular weight of 439.58 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942311
Molecular FormulaC25H34FN5O
Molecular Weight439.58 g/mol
Exact Mass439.27
IUPAC Name(3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1
InChIInChI=1S/C25H34FN5O/c26-21-8-6-19(7-9-21)14-27-25(32)24-17-30-11-10-20(24)13-23(30)16-31-15-22(28-29-31)12-18-4-2-1-3-5-18/h6-9,15,18,20,23-24H,1-5,10-14,16-17H2,(H,27,32)/t20-,23+,24-/m0/s1
InChIKeySRMNDNZGEIWKBG-ZTCOLXNVSA-N
XLogP3.57
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942311) is (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-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-(cyclohexylmethyl)triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NCc1ccc(F)cc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1.
What is the InChIKey of (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is SRMNDNZGEIWKBG-ZTCOLXNVSA-N. The full InChI is InChI=1S/C25H34FN5O/c26-21-8-6-19(7-9-21)14-27-25(32)24-17-30-11-10-20(24)13-23(30)16-31-15-22(28-29-31)12-18-4-2-1-3-5-18/h6-9,15,18,20,23-24H,1-5,10-14,16-17H2,(H,27,32)/t20-,23+,24-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 3.57, 7 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-(cyclohexylmethyl)triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).