4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide

C27H22F4N4O2 — CID 141457654

IUPAC4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H]1CCN(c2nnc(-c3ccc(CO)cc3)c3ccccc23)C1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C27H22F4N4O2/c28-18-9-10-22(23(13-18)27(29,30)31)26(37)32-19-11-12-35(14-19)25-21-4-2-1-3-20(21)24(33-34-25)17-7-5-16(15-36)6-8-17/h1-10,13,19,36H,11-12,14-15H2,(H,32,37)/t19-/m1/s1
InChIKeyFZHKIXWUWDLLJC-LJQANCHMSA-N
MW510.49 g/mol
LogP4.96
Rot. Bonds5

About 4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide

4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide (PubChem CID 141457654) has the molecular formula C27H22F4N4O2 and a molecular weight of 510.49 g/mol. Its IUPAC name is 4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
PubChem CID141457654
Molecular FormulaC27H22F4N4O2
Molecular Weight510.49 g/mol
Exact Mass510.17
IUPAC Name4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H]1CCN(c2nnc(-c3ccc(CO)cc3)c3ccccc23)C1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C27H22F4N4O2/c28-18-9-10-22(23(13-18)27(29,30)31)26(37)32-19-11-12-35(14-19)25-21-4-2-1-3-20(21)24(33-34-25)17-7-5-16(15-36)6-8-17/h1-10,13,19,36H,11-12,14-15H2,(H,32,37)/t19-/m1/s1
InChIKeyFZHKIXWUWDLLJC-LJQANCHMSA-N
XLogP4.96
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide (CID 141457654) is 4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide is O=C(N[C@@H]1CCN(c2nnc(-c3ccc(CO)cc3)c3ccccc23)C1)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is FZHKIXWUWDLLJC-LJQANCHMSA-N. The full InChI is InChI=1S/C27H22F4N4O2/c28-18-9-10-22(23(13-18)27(29,30)31)26(37)32-19-11-12-35(14-19)25-21-4-2-1-3-20(21)24(33-34-25)17-7-5-16(15-36)6-8-17/h1-10,13,19,36H,11-12,14-15H2,(H,32,37)/t19-/m1/s1.
What are the key properties of 4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide?
4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 510.49 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3R)-1-[4-[4-(hydroxymethyl)phenyl]phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 141457654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).