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

C26H27F9N6 — CID 24756547

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1R)-1-pyrrolidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (PubChem CID 24756547) has the molecular formula C26H27F9N6 and a molecular weight of 594.53 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1R)-1-pyrrolidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1R)-1-pyrrolidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
• PubChem CID: 24756547
• Molecular Formula: C26H27F9N6
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.22
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1R)-1-pyrrolidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
• SMILES: CC[C@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCCC1
• InChI: InChI=1S/C26H27F9N6/c1-3-22(40-8-4-5-9-40)21-7-6-18(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/h6-7,10-13,22H,3-5,8-9,14-15H2,1-2H3/t22-/m1/s1
• InChIKey: UJHQPCRRIPNLPS-JOCHJYFZSA-N
• XLogP: 7.02
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1R)-1-pyrrolidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1R)-1-pyrrolidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (CID 24756547) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1R)-1-pyrrolidin-1-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-[(1R)-1-pyrrolidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1R)-1-pyrrolidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is CC[C@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCCC1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1R)-1-pyrrolidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?

The InChIKey is UJHQPCRRIPNLPS-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27F9N6/c1-3-22(40-8-4-5-9-40)21-7-6-18(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/h6-7,10-13,22H,3-5,8-9,14-15H2,1-2H3/t22-/m1/s1.

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1R)-1-pyrrolidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine has a molecular weight of 594.53 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1R)-1-pyrrolidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is sourced from PubChem (CID 24756547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).