3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-tert-butylcyclohexyl)-1-[[4-[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea

C29H34F6N6O2 — CID 18768900

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-tert-butylcyclohexyl)-1-[[4-[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea

3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-tert-butylcyclohexyl)-1-[[4-[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea (PubChem CID 18768900) has the molecular formula C29H34F6N6O2 and a molecular weight of 612.62 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-tert-butylcyclohexyl)-1-[[4-[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-tert-butylcyclohexyl)-1-[[4-[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea
• PubChem CID: 18768900
• Molecular Formula: C29H34F6N6O2
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.26
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-tert-butylcyclohexyl)-1-[[4-[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea
• SMILES: CC(C)(C)C1CCC(N(Cc2ccc(C(O)Cc3nn[nH]n3)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C29H34F6N6O2/c1-27(2,3)19-8-10-23(11-9-19)41(16-17-4-6-18(7-5-17)24(42)15-25-37-39-40-38-25)26(43)36-22-13-20(28(30,31)32)12-21(14-22)29(33,34)35/h4-7,12-14,19,23-24,42H,8-11,15-16H2,1-3H3,(H,36,43)(H,37,38,39,40)
• InChIKey: XPBBESKQUAVJBZ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-tert-butylcyclohexyl)-1-[[4-[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea (CID 18768900) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-tert-butylcyclohexyl)-1-[[4-[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea.

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

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-tert-butylcyclohexyl)-1-[[4-[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea is CC(C)(C)C1CCC(N(Cc2ccc(C(O)Cc3nn[nH]n3)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.

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

The InChIKey is XPBBESKQUAVJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6N6O2/c1-27(2,3)19-8-10-23(11-9-19)41(16-17-4-6-18(7-5-17)24(42)15-25-37-39-40-38-25)26(43)36-22-13-20(28(30,31)32)12-21(14-22)29(33,34)35/h4-7,12-14,19,23-24,42H,8-11,15-16H2,1-3H3,(H,36,43)(H,37,38,39,40).

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

3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-tert-butylcyclohexyl)-1-[[4-[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea has a molecular weight of 612.62 g/mol, XLogP of 7.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-tert-butylcyclohexyl)-1-[[4-[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea is sourced from PubChem (CID 18768900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).