2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide

C23H27F6N5O2 — CID 20722870

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1nc(CCNC(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C23H27F6N5O2/c1-12-31-19(34-33-12)5-6-30-20(35)16-10-21(2)18(4-3-17(16)32-21)36-11-13-7-14(22(24,25)26)9-15(8-13)23(27,28)29/h7-9,16-18,32H,3-6,10-11H2,1-2H3,(H,30,35)(H,31,33,34)
InChIKeyQMEZFMSIMFXFDI-UHFFFAOYSA-N
MW519.49 g/mol
LogP3.93
Rot. Bonds7

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 20722870) has the molecular formula C23H27F6N5O2 and a molecular weight of 519.49 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID20722870
Molecular FormulaC23H27F6N5O2
Molecular Weight519.49 g/mol
Exact Mass519.21
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1nc(CCNC(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C23H27F6N5O2/c1-12-31-19(34-33-12)5-6-30-20(35)16-10-21(2)18(4-3-17(16)32-21)36-11-13-7-14(22(24,25)26)9-15(8-13)23(27,28)29/h7-9,16-18,32H,3-6,10-11H2,1-2H3,(H,30,35)(H,31,33,34)
InChIKeyQMEZFMSIMFXFDI-UHFFFAOYSA-N
XLogP3.93
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (CID 20722870) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is Cc1nc(CCNC(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is QMEZFMSIMFXFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F6N5O2/c1-12-31-19(34-33-12)5-6-30-20(35)16-10-21(2)18(4-3-17(16)32-21)36-11-13-7-14(22(24,25)26)9-15(8-13)23(27,28)29/h7-9,16-18,32H,3-6,10-11H2,1-2H3,(H,30,35)(H,31,33,34).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 519.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 20722870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).