1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

C32H38F9N7O2 — CID 58966454

About 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol (PubChem CID 58966454) has the molecular formula C32H38F9N7O2 and a molecular weight of 723.69 g/mol. Its IUPAC name is 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol
• PubChem CID: 58966454
• Molecular Formula: C32H38F9N7O2
• Molecular Weight: 723.69 g/mol
• Exact Mass: 723.29
• IUPAC Name: 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol
• SMILES: CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(O)(CN2CCOCC2)CC1
• InChI: InChI=1S/C32H38F9N7O2/c1-3-27(47-8-6-29(49,7-9-47)20-46-10-12-50-13-11-46)26-5-4-23(30(33,34)35)16-22(26)19-48(28-42-44-45(2)43-28)18-21-14-24(31(36,37)38)17-25(15-21)32(39,40)41/h4-5,14-17,27,49H,3,6-13,18-20H2,1-2H3
• InChIKey: HLBWGRFZGXCILG-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 82.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol?

The IUPAC name of 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol (CID 58966454) is 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol.

What is the SMILES notation for 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol?

The canonical SMILES for 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(O)(CN2CCOCC2)CC1.

What is the InChIKey of 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol?

The InChIKey is HLBWGRFZGXCILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F9N7O2/c1-3-27(47-8-6-29(49,7-9-47)20-46-10-12-50-13-11-46)26-5-4-23(30(33,34)35)16-22(26)19-48(28-42-44-45(2)43-28)18-21-14-24(31(36,37)38)17-25(15-21)32(39,40)41/h4-5,14-17,27,49H,3,6-13,18-20H2,1-2H3.

What are the key properties of 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol?

1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol has a molecular weight of 723.69 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol is sourced from PubChem (CID 58966454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).