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

C21H23F6N5O2 — CID 20722880

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC12CC(C(=O)NCc3ncn[nH]3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2
InChIInChI=1S/C21H23F6N5O2/c1-19-7-14(18(33)28-8-17-29-10-30-32-17)15(31-19)2-3-16(19)34-9-11-4-12(20(22,23)24)6-13(5-11)21(25,26)27/h4-6,10,14-16,31H,2-3,7-9H2,1H3,(H,28,33)(H,29,30,32)
InChIKeyVDAXSRGPWLZAOJ-UHFFFAOYSA-N
MW491.44 g/mol
LogP3.57
Rot. Bonds6

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

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 20722880) has the molecular formula C21H23F6N5O2 and a molecular weight of 491.44 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID20722880
Molecular FormulaC21H23F6N5O2
Molecular Weight491.44 g/mol
Exact Mass491.18
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC12CC(C(=O)NCc3ncn[nH]3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2
InChIInChI=1S/C21H23F6N5O2/c1-19-7-14(18(33)28-8-17-29-10-30-32-17)15(31-19)2-3-16(19)34-9-11-4-12(20(22,23)24)6-13(5-11)21(25,26)27/h4-6,10,14-16,31H,2-3,7-9H2,1H3,(H,28,33)(H,29,30,32)
InChIKeyVDAXSRGPWLZAOJ-UHFFFAOYSA-N
XLogP3.57
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 20722866
CID 20722866
CID 20722870
CID 20722870
CID 20722883
CID 20722883
CID 140448213
CID 140448213
CID 140448293
CID 140448293
CID 140448303
CID 140448303
CID 140448305
CID 140448305

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide (CID 20722880) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide is CC12CC(C(=O)NCc3ncn[nH]3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is VDAXSRGPWLZAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N5O2/c1-19-7-14(18(33)28-8-17-29-10-30-32-17)15(31-19)2-3-16(19)34-9-11-4-12(20(22,23)24)6-13(5-11)21(25,26)27/h4-6,10,14-16,31H,2-3,7-9H2,1H3,(H,28,33)(H,29,30,32).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 491.44 g/mol, XLogP of 3.57, 6 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-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 20722880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).