N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine

C25H27F9N6O — CID 163931184

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine (PubChem CID 163931184) has the molecular formula C25H27F9N6O and a molecular weight of 598.51 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine
• PubChem CID: 163931184
• Molecular Formula: C25H27F9N6O
• Molecular Weight: 598.51 g/mol
• Exact Mass: 598.21
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine
• SMILES: CC(C1CC=C(C(F)(F)F)C=C1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCOCC1
• InChI: InChI=1S/C25H27F9N6O/c1-15(39-5-7-41-8-6-39)21-4-3-18(23(26,27)28)11-17(21)14-40(22-35-37-38(2)36-22)13-16-9-19(24(29,30)31)12-20(10-16)25(32,33)34/h3,9-12,15,21H,4-8,13-14H2,1-2H3
• InChIKey: RIUMNUXNVSXNKH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine (CID 163931184) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine is CC(C1CC=C(C(F)(F)F)C=C1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCOCC1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine?

The InChIKey is RIUMNUXNVSXNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F9N6O/c1-15(39-5-7-41-8-6-39)21-4-3-18(23(26,27)28)11-17(21)14-40(22-35-37-38(2)36-22)13-16-9-19(24(29,30)31)12-20(10-16)25(32,33)34/h3,9-12,15,21H,4-8,13-14H2,1-2H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine has a molecular weight of 598.51 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[6-(1-morpholin-4-ylethyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]tetrazol-5-amine is sourced from PubChem (CID 163931184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).