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

C23H16F6N6O2 — CID 11168394

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 11168394) has the molecular formula C23H16F6N6O2 and a molecular weight of 522.41 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea
• PubChem CID: 11168394
• Molecular Formula: C23H16F6N6O2
• Molecular Weight: 522.41 g/mol
• Exact Mass: 522.12
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea
• SMILES: COc1ccc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3nn[nH]n3)c2)cc1
• InChI: InChI=1S/C23H16F6N6O2/c1-37-17-5-2-12(3-6-17)13-4-7-19(18(8-13)20-32-34-35-33-20)31-21(36)30-16-10-14(22(24,25)26)9-15(11-16)23(27,28)29/h2-11H,1H3,(H2,30,31,36)(H,32,33,34,35)
• InChIKey: MUDICFFSDFNFSG-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.41
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea (CID 11168394) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea.

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

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea is COc1ccc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3nn[nH]n3)c2)cc1.

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

The InChIKey is MUDICFFSDFNFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N6O2/c1-37-17-5-2-12(3-6-17)13-4-7-19(18(8-13)20-32-34-35-33-20)31-21(36)30-16-10-14(22(24,25)26)9-15(11-16)23(27,28)29/h2-11H,1H3,(H2,30,31,36)(H,32,33,34,35).

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 522.41 g/mol, XLogP of 6.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 11168394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).