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

C29H39ClN6O2 — CID 10256726

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

1-(4-tert-butylcyclohexyl)-3-[(1R)-1-(4-chlorophenyl)ethyl]-1-[[4-[(1R)-1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea (PubChem CID 10256726) has the molecular formula C29H39ClN6O2 and a molecular weight of 539.12 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)-3-[(1R)-1-(4-chlorophenyl)ethyl]-1-[[4-[(1R)-1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(4-tert-butylcyclohexyl)-3-[(1R)-1-(4-chlorophenyl)ethyl]-1-[[4-[(1R)-1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea
• PubChem CID: 10256726
• Molecular Formula: C29H39ClN6O2
• Molecular Weight: 539.12 g/mol
• Exact Mass: 538.28
• IUPAC Name: 1-(4-tert-butylcyclohexyl)-3-[(1R)-1-(4-chlorophenyl)ethyl]-1-[[4-[(1R)-1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea
• SMILES: C[C@@H](NC(=O)N(Cc1ccc([C@H](O)Cc2nn[nH]n2)cc1)C1CCC(C(C)(C)C)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H39ClN6O2/c1-19(21-9-13-24(30)14-10-21)31-28(38)36(25-15-11-23(12-16-25)29(2,3)4)18-20-5-7-22(8-6-20)26(37)17-27-32-34-35-33-27/h5-10,13-14,19,23,25-26,37H,11-12,15-18H2,1-4H3,(H,31,38)(H,32,33,34,35)/t19-,23?,25?,26-/m1/s1
• InChIKey: IAYUQRIPUKCALI-YHYDXASRSA-N
• XLogP: 6.01
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.12
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(4-tert-butylcyclohexyl)-3-[(1R)-1-(4-chlorophenyl)ethyl]-1-[[4-[(1R)-1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea (CID 10256726) is 1-(4-tert-butylcyclohexyl)-3-[(1R)-1-(4-chlorophenyl)ethyl]-1-[[4-[(1R)-1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-(4-tert-butylcyclohexyl)-3-[(1R)-1-(4-chlorophenyl)ethyl]-1-[[4-[(1R)-1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea is C[C@@H](NC(=O)N(Cc1ccc([C@H](O)Cc2nn[nH]n2)cc1)C1CCC(C(C)(C)C)CC1)c1ccc(Cl)cc1.

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

The InChIKey is IAYUQRIPUKCALI-YHYDXASRSA-N. The full InChI is InChI=1S/C29H39ClN6O2/c1-19(21-9-13-24(30)14-10-21)31-28(38)36(25-15-11-23(12-16-25)29(2,3)4)18-20-5-7-22(8-6-20)26(37)17-27-32-34-35-33-27/h5-10,13-14,19,23,25-26,37H,11-12,15-18H2,1-4H3,(H,31,38)(H,32,33,34,35)/t19-,23?,25?,26-/m1/s1.

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

1-(4-tert-butylcyclohexyl)-3-[(1R)-1-(4-chlorophenyl)ethyl]-1-[[4-[(1R)-1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea has a molecular weight of 539.12 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylcyclohexyl)-3-[(1R)-1-(4-chlorophenyl)ethyl]-1-[[4-[(1R)-1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]urea is sourced from PubChem (CID 10256726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).