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

C25H28FN5OS — CID 44716311

IUPAC(3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C25H28FN5OS/c26-20-8-6-18(7-9-20)13-27-25(32)24-16-30-11-10-19(24)12-22(30)15-31-14-21(28-29-31)17-33-23-4-2-1-3-5-23/h1-9,14,19,22,24H,10-13,15-17H2,(H,27,32)/t19?,22-,24+/m1/s1
InChIKeyDZQMFZHHOQETFT-OJJHJGFESA-N
MW465.60 g/mol
LogP3.74
Rot. Bonds8

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

(3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44716311) has the molecular formula C25H28FN5OS and a molecular weight of 465.60 g/mol. Its IUPAC name is (3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID44716311
Molecular FormulaC25H28FN5OS
Molecular Weight465.60 g/mol
Exact Mass465.20
IUPAC Name(3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C25H28FN5OS/c26-20-8-6-18(7-9-20)13-27-25(32)24-16-30-11-10-19(24)12-22(30)15-31-14-21(28-29-31)17-33-23-4-2-1-3-5-23/h1-9,14,19,22,24H,10-13,15-17H2,(H,27,32)/t19?,22-,24+/m1/s1
InChIKeyDZQMFZHHOQETFT-OJJHJGFESA-N
XLogP3.74
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44716311) is (3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NCc1ccc(F)cc1)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CSc2ccccc2)nn1.
What is the InChIKey of (3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is DZQMFZHHOQETFT-OJJHJGFESA-N. The full InChI is InChI=1S/C25H28FN5OS/c26-20-8-6-18(7-9-20)13-27-25(32)24-16-30-11-10-19(24)12-22(30)15-31-14-21(28-29-31)17-33-23-4-2-1-3-5-23/h1-9,14,19,22,24H,10-13,15-17H2,(H,27,32)/t19?,22-,24+/m1/s1.
What are the key properties of (3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44716311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).