(2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol

C30H28F9N5O — CID 91326279

About (2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol

(2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol (PubChem CID 91326279) has the molecular formula C30H28F9N5O and a molecular weight of 645.57 g/mol. Its IUPAC name is (2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol
• PubChem CID: 91326279
• Molecular Formula: C30H28F9N5O
• Molecular Weight: 645.57 g/mol
• Exact Mass: 645.22
• IUPAC Name: (2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol
• SMILES: CC[C@@](C)(O)c1ccc(C)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1
• InChI: InChI=1S/C30H28F9N5O/c1-5-27(3,45)20-7-6-17(2)25(14-20)24-9-8-21(28(31,32)33)12-19(24)16-44(26-40-42-43(4)41-26)15-18-10-22(29(34,35)36)13-23(11-18)30(37,38)39/h6-14,45H,5,15-16H2,1-4H3/t27-/m1/s1
• InChIKey: BLRUWAHCCPSIEY-HHHXNRCGSA-N
• XLogP: 8.07
• TPSA: 67.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.57
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol?

The IUPAC name of (2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol (CID 91326279) is (2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol.

What is the SMILES notation for (2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol?

The canonical SMILES for (2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol is CC[C@@](C)(O)c1ccc(C)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1.

What is the InChIKey of (2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol?

The InChIKey is BLRUWAHCCPSIEY-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H28F9N5O/c1-5-27(3,45)20-7-6-17(2)25(14-20)24-9-8-21(28(31,32)33)12-19(24)16-44(26-40-42-43(4)41-26)15-18-10-22(29(34,35)36)13-23(11-18)30(37,38)39/h6-14,45H,5,15-16H2,1-4H3/t27-/m1/s1.

What are the key properties of (2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol?

(2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol has a molecular weight of 645.57 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol is sourced from PubChem (CID 91326279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).