N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C26H26F9N5O2 — CID 24851735

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 24851735) has the molecular formula C26H26F9N5O2 and a molecular weight of 611.51 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 24851735
• Molecular Formula: C26H26F9N5O2
• Molecular Weight: 611.51 g/mol
• Exact Mass: 611.19
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: CO[C@@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)C1CCOCC1
• InChI: InChI=1S/C26H26F9N5O2/c1-39-37-23(36-38-39)40(13-15-9-19(25(30,31)32)12-20(10-15)26(33,34)35)14-17-11-18(24(27,28)29)3-4-21(17)22(41-2)16-5-7-42-8-6-16/h3-4,9-12,16,22H,5-8,13-14H2,1-2H3/t22-/m1/s1
• InChIKey: NYOHGUHEOWSFIX-JOCHJYFZSA-N
• XLogP: 6.59
• TPSA: 65.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.51
LogP ≤ 5	6.59
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]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 24851735) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CO[C@@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)C1CCOCC1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is NYOHGUHEOWSFIX-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26F9N5O2/c1-39-37-23(36-38-39)40(13-15-9-19(25(30,31)32)12-20(10-15)26(33,34)35)14-17-11-18(24(27,28)29)3-4-21(17)22(41-2)16-5-7-42-8-6-16/h3-4,9-12,16,22H,5-8,13-14H2,1-2H3/t22-/m1/s1.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 611.51 g/mol, XLogP of 6.59, 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]-N-[[2-[(R)-methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 24851735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).