[2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid

C39H33F6N5O4 — CID 166664859

About [2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid

[2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid (PubChem CID 166664859) has the molecular formula C39H33F6N5O4 and a molecular weight of 749.71 g/mol. Its IUPAC name is [2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid.

Molecular Properties

• Compound Name: [2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid
• PubChem CID: 166664859
• Molecular Formula: C39H33F6N5O4
• Molecular Weight: 749.71 g/mol
• Exact Mass: 749.24
• IUPAC Name: [2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid
• SMILES: Cc1nnc(CC(c2cc(-c3ccc(C(F)(F)F)cc3)ccc2C)C(c2nnc(C)o2)C(NC(=O)O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2C)o1
• InChI: InChI=1S/C39H33F6N5O4/c1-20-5-7-26(24-9-13-28(14-10-24)38(40,41)42)17-30(20)32(19-33-49-47-22(3)53-33)34(36-50-48-23(4)54-36)35(46-37(51)52)31-18-27(8-6-21(31)2)25-11-15-29(16-12-25)39(43,44)45/h5-18,32,34-35,46H,19H2,1-4H3,(H,51,52)
• InChIKey: QTPGZXCJYHRTHX-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.71
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid?

The IUPAC name of [2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid (CID 166664859) is [2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid.

What is the SMILES notation for [2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid?

The canonical SMILES for [2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid is Cc1nnc(CC(c2cc(-c3ccc(C(F)(F)F)cc3)ccc2C)C(c2nnc(C)o2)C(NC(=O)O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2C)o1.

What is the InChIKey of [2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid?

The InChIKey is QTPGZXCJYHRTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F6N5O4/c1-20-5-7-26(24-9-13-28(14-10-24)38(40,41)42)17-30(20)32(19-33-49-47-22(3)53-33)34(36-50-48-23(4)54-36)35(46-37(51)52)31-18-27(8-6-21(31)2)25-11-15-29(16-12-25)39(43,44)45/h5-18,32,34-35,46H,19H2,1-4H3,(H,51,52).

What are the key properties of [2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid?

[2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid has a molecular weight of 749.71 g/mol, XLogP of 10.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-bis(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-bis[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamic acid is sourced from PubChem (CID 166664859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).