[4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol

C₂₄H₂₃F₄N₃O — CID 152812528

About [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol

[4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol (PubChem CID 152812528) has the molecular formula C₂₄H₂₃F₄N₃O and a molecular weight of 445.46 g/mol. Its IUPAC name is [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol
• PubChem CID: 152812528
• Molecular Formula: C₂₄H₂₃F₄N₃O
• Molecular Weight: 445.46 g/mol
• Exact Mass: 445.18
• IUPAC Name: [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol
• SMILES: OCc1ccc(CCc2ncnc(N3CCC[C@@H]3c3ccc(C(F)(F)F)cc3)c2F)cc1
• InChI: InChI=1S/C24H23F4N3O/c25-22-20(12-7-16-3-5-17(14-32)6-4-16)29-15-30-23(22)31-13-1-2-21(31)18-8-10-19(11-9-18)24(26,27)28/h3-6,8-11,15,21,32H,1-2,7,12-14H2/t21-/m1/s1
• InChIKey: SRQCAPZFKUYSMN-OAQYLSRUSA-N
• XLogP: 5.25
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.46
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol?

The IUPAC name of [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol (CID 152812528) is [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol.

What is the SMILES notation for [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol?

The canonical SMILES for [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol is OCc1ccc(CCc2ncnc(N3CCC[C@@H]3c3ccc(C(F)(F)F)cc3)c2F)cc1.

What is the InChIKey of [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol?

The InChIKey is SRQCAPZFKUYSMN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23F4N3O/c25-22-20(12-7-16-3-5-17(14-32)6-4-16)29-15-30-23(22)31-13-1-2-21(31)18-8-10-19(11-9-18)24(26,27)28/h3-6,8-11,15,21,32H,1-2,7,12-14H2/t21-/m1/s1.

What are the key properties of [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol?

[4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol has a molecular weight of 445.46 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol is sourced from PubChem (CID 152812528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152812528 — identifiers, structure, computed properties (public domain)

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