(1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol

C26H28F3N3O — CID 130421829

About (1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol

(1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol (PubChem CID 130421829) has the molecular formula C26H28F3N3O and a molecular weight of 455.52 g/mol. Its IUPAC name is (1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
• PubChem CID: 130421829
• Molecular Formula: C26H28F3N3O
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.22
• IUPAC Name: (1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@](C)(O)C3CCCCC3)cc2)c1
• InChI: InChI=1S/C26H28F3N3O/c1-17-14-19(16-22(15-17)31-24-30-13-12-23(32-24)26(27,28)29)18-8-10-21(11-9-18)25(2,33)20-6-4-3-5-7-20/h8-16,20,33H,3-7H2,1-2H3,(H,30,31,32)/t25-/m0/s1
• InChIKey: FYDQHPNQCUBJNW-VWLOTQADSA-N
• XLogP: 7.00
• TPSA: 58.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?

The IUPAC name of (1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol (CID 130421829) is (1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol.

What is the SMILES notation for (1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?

The canonical SMILES for (1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@](C)(O)C3CCCCC3)cc2)c1.

What is the InChIKey of (1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?

The InChIKey is FYDQHPNQCUBJNW-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28F3N3O/c1-17-14-19(16-22(15-17)31-24-30-13-12-23(32-24)26(27,28)29)18-8-10-21(11-9-18)25(2,33)20-6-4-3-5-7-20/h8-16,20,33H,3-7H2,1-2H3,(H,30,31,32)/t25-/m0/s1.

What are the key properties of (1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?

(1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol has a molecular weight of 455.52 g/mol, XLogP of 7.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol is sourced from PubChem (CID 130421829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).