N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-morpholin-4-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine

C26H27F9N6O — CID 23642337

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-morpholin-4-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-morpholin-4-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (PubChem CID 23642337) has the molecular formula C26H27F9N6O and a molecular weight of 610.53 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-morpholin-4-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-morpholin-4-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
• PubChem CID: 23642337
• Molecular Formula: C26H27F9N6O
• Molecular Weight: 610.53 g/mol
• Exact Mass: 610.21
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-morpholin-4-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
• SMILES: CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCOCC1
• InChI: InChI=1S/C26H27F9N6O/c1-3-22(40-6-8-42-9-7-40)21-5-4-18(24(27,28)29)12-17(21)15-41(23-36-38-39(2)37-23)14-16-10-19(25(30,31)32)13-20(11-16)26(33,34)35/h4-5,10-13,22H,3,6-9,14-15H2,1-2H3
• InChIKey: NOFOFKHTADSJKD-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.53
LogP ≤ 5	6.26
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-[[2-(1-morpholin-4-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-morpholin-4-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (CID 23642337) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-morpholin-4-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.

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

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-morpholin-4-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is CCC(c1ccc(C(F)(F)F)cc1CN(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-[[2-(1-morpholin-4-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?

The InChIKey is NOFOFKHTADSJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F9N6O/c1-3-22(40-6-8-42-9-7-40)21-5-4-18(24(27,28)29)12-17(21)15-41(23-36-38-39(2)37-23)14-16-10-19(25(30,31)32)13-20(11-16)26(33,34)35/h4-5,10-13,22H,3,6-9,14-15H2,1-2H3.

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-morpholin-4-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine has a molecular weight of 610.53 g/mol, XLogP of 6.26, 8 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-[[2-(1-morpholin-4-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is sourced from PubChem (CID 23642337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).