1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H19F3N6O3 — CID 170434313

About 1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 170434313) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 170434313
• Molecular Formula: C23H19F3N6O3
• Molecular Weight: 484.44 g/mol
• Exact Mass: 484.15
• IUPAC Name: 1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2nn[nH]n2)cc1OC
• InChI: InChI=1S/C23H19F3N6O3/c1-34-19-10-3-13(11-20(19)35-2)17-9-8-16(12-18(17)21-29-31-32-30-21)28-22(33)27-15-6-4-14(5-7-15)23(24,25)26/h3-12H,1-2H3,(H2,27,28,33)(H,29,30,31,32)
• InChIKey: XROHMFLZSVIJEQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.44
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 170434313) is 1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is COc1ccc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2nn[nH]n2)cc1OC.

What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is XROHMFLZSVIJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3/c1-34-19-10-3-13(11-20(19)35-2)17-9-8-16(12-18(17)21-29-31-32-30-21)28-22(33)27-15-6-4-14(5-7-15)23(24,25)26/h3-12H,1-2H3,(H2,27,28,33)(H,29,30,31,32).

What are the key properties of 1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 484.44 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 170434313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).