[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol

C35H39F9N6O2 — CID 24852545

About [4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol

[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol (PubChem CID 24852545) has the molecular formula C35H39F9N6O2 and a molecular weight of 746.72 g/mol. Its IUPAC name is [4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol
• PubChem CID: 24852545
• Molecular Formula: C35H39F9N6O2
• Molecular Weight: 746.72 g/mol
• Exact Mass: 746.30
• IUPAC Name: [4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol
• SMILES: OCC1CCC([C@H]2CCCN2c2ncc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CC1
• InChI: InChI=1S/C35H39F9N6O2/c36-33(37,38)26-12-23(13-27(15-26)34(39,40)41)19-49(32-46-17-29(18-47-32)48-8-10-52-11-9-48)20-25-14-28(35(42,43)44)16-45-31(25)50-7-1-2-30(50)24-5-3-22(21-51)4-6-24/h12-18,22,24,30,51H,1-11,19-21H2/t22?,24?,30-/m1/s1
• InChIKey: FQFKWNOQPZVFGH-PMZKYIBISA-N
• XLogP: 7.74
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.72
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol?

The IUPAC name of [4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol (CID 24852545) is [4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol.

What is the SMILES notation for [4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol?

The canonical SMILES for [4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol is OCC1CCC([C@H]2CCCN2c2ncc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CC1.

What is the InChIKey of [4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol?

The InChIKey is FQFKWNOQPZVFGH-PMZKYIBISA-N. The full InChI is InChI=1S/C35H39F9N6O2/c36-33(37,38)26-12-23(13-27(15-26)34(39,40)41)19-49(32-46-17-29(18-47-32)48-8-10-52-11-9-48)20-25-14-28(35(42,43)44)16-45-31(25)50-7-1-2-30(50)24-5-3-22(21-51)4-6-24/h12-18,22,24,30,51H,1-11,19-21H2/t22?,24?,30-/m1/s1.

What are the key properties of [4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol?

[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol has a molecular weight of 746.72 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]methanol is sourced from PubChem (CID 24852545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).