4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane

C29H38F3N7O3 — CID 162155975

About 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane

4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane (PubChem CID 162155975) has the molecular formula C29H38F3N7O3 and a molecular weight of 589.66 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane.

Molecular Properties

• Compound Name: 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
• PubChem CID: 162155975
• Molecular Formula: C29H38F3N7O3
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.30
• IUPAC Name: 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
• SMILES: C.COc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C28H34F3N7O3.CH4/c1-27(2,3)19-9-12-21(13-10-19)38(26(40)32-20-11-14-23(41-4)22(15-20)28(29,30)31)16-17-5-7-18(8-6-17)24(39)33-25-34-36-37-35-25;/h5-8,11,14-15,19,21H,9-10,12-13,16H2,1-4H3,(H,32,40)(H2,33,34,35,36,37,39);1H4
• InChIKey: ZLVCJPMTNXDHBU-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane?

The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane (CID 162155975) is 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane.

What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane?

The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane is C.COc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)cc1C(F)(F)F.

What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane?

The InChIKey is ZLVCJPMTNXDHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O3.CH4/c1-27(2,3)19-9-12-21(13-10-19)38(26(40)32-20-11-14-23(41-4)22(15-20)28(29,30)31)16-17-5-7-18(8-6-17)24(39)33-25-34-36-37-35-25;/h5-8,11,14-15,19,21H,9-10,12-13,16H2,1-4H3,(H,32,40)(H2,33,34,35,36,37,39);1H4.

What are the key properties of 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane?

4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane has a molecular weight of 589.66 g/mol, XLogP of 6.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane is sourced from PubChem (CID 162155975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).