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

C22H25F6N5O2 — CID 20722883

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1nc(CNC(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C22H25F6N5O2/c1-11-30-18(33-32-11)9-29-19(34)15-8-20(2)17(4-3-16(15)31-20)35-10-12-5-13(21(23,24)25)7-14(6-12)22(26,27)28/h5-7,15-17,31H,3-4,8-10H2,1-2H3,(H,29,34)(H,30,32,33)
InChIKeyIRYZHPRWMLAQDM-UHFFFAOYSA-N
MW505.46 g/mol
LogP3.88
Rot. Bonds6

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

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 20722883) has the molecular formula C22H25F6N5O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID20722883
Molecular FormulaC22H25F6N5O2
Molecular Weight505.46 g/mol
Exact Mass505.19
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1nc(CNC(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C22H25F6N5O2/c1-11-30-18(33-32-11)9-29-19(34)15-8-20(2)17(4-3-16(15)31-20)35-10-12-5-13(21(23,24)25)7-14(6-12)22(26,27)28/h5-7,15-17,31H,3-4,8-10H2,1-2H3,(H,29,34)(H,30,32,33)
InChIKeyIRYZHPRWMLAQDM-UHFFFAOYSA-N
XLogP3.88
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
CID 20722866
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
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
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide
CID 140448213
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide
CID 140448303
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide
CID 140448305
(2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 146756450
4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide
CID 147715184
(2R,5S)-5-phenyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2-carboxamide
CID 154861409
1-(4-{[(2S,4S)-4-[(3-Methylbenzyl)oxy]-2-(5-methyl-1H-1,2,4-triazol-3-YL)tetrahydro-1H-pyrrol-1-YL]carbonyl}piperidino)-1-ethanone
CID 137903104
2-(1-Isopropyl-4-piperidyl)-1-[(2S,4S)-4-[(3-methylbenzyl)oxy]-2-(5-methyl-1H-1,2,4-triazol-3-YL)tetrahydro-1H-pyrrol-1-YL]-1-ethanone
CID 137903115

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (CID 20722883) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is Cc1nc(CNC(=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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is IRYZHPRWMLAQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N5O2/c1-11-30-18(33-32-11)9-29-19(34)15-8-20(2)17(4-3-16(15)31-20)35-10-12-5-13(21(23,24)25)7-14(6-12)22(26,27)28/h5-7,15-17,31H,3-4,8-10H2,1-2H3,(H,29,34)(H,30,32,33).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 505.46 g/mol, XLogP of 3.88, 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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 20722883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).