2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol

C28H30F9N5O2 — CID 58968741

About 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol (PubChem CID 58968741) has the molecular formula C28H30F9N5O2 and a molecular weight of 639.56 g/mol. Its IUPAC name is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol
• PubChem CID: 58968741
• Molecular Formula: C28H30F9N5O2
• Molecular Weight: 639.56 g/mol
• Exact Mass: 639.23
• IUPAC Name: 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol
• SMILES: COC1(c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCO)n2)CCCCCC1
• InChI: InChI=1S/C28H30F9N5O2/c1-44-25(8-4-2-3-5-9-25)23-7-6-20(26(29,30)31)14-19(23)17-41(24-38-40-42(39-24)10-11-43)16-18-12-21(27(32,33)34)15-22(13-18)28(35,36)37/h6-7,12-15,43H,2-5,8-11,16-17H2,1H3
• InChIKey: IZRYSNJFFNHBAN-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 76.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.56
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol?

The IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol (CID 58968741) is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol.

What is the SMILES notation for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol?

The canonical SMILES for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol is COC1(c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCO)n2)CCCCCC1.

What is the InChIKey of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol?

The InChIKey is IZRYSNJFFNHBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F9N5O2/c1-44-25(8-4-2-3-5-9-25)23-7-6-20(26(29,30)31)14-19(23)17-41(24-38-40-42(39-24)10-11-43)16-18-12-21(27(32,33)34)15-22(13-18)28(35,36)37/h6-7,12-15,43H,2-5,8-11,16-17H2,1H3.

What are the key properties of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol?

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol has a molecular weight of 639.56 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol is sourced from PubChem (CID 58968741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).