(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C24H20F6N4O3 — CID 71510401

IUPAC(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2cc(-c3cccc(COC(C(F)(F)F)C(F)(F)F)c3)n(-c3ccccc3)n2)CN1
InChIInChI=1S/C24H20F6N4O3/c25-23(26,27)22(24(28,29)30)37-13-14-5-4-6-15(9-14)18-11-19(32-21(36)16-10-20(35)31-12-16)33-34(18)17-7-2-1-3-8-17/h1-9,11,16,22H,10,12-13H2,(H,31,35)(H,32,33,36)/t16-/m0/s1
InChIKeyHUOGGYSILUBUTD-INIZCTEOSA-N
MW526.44 g/mol
LogP4.62
Rot. Bonds7

About (3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 71510401) has the molecular formula C24H20F6N4O3 and a molecular weight of 526.44 g/mol. Its IUPAC name is (3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID71510401
Molecular FormulaC24H20F6N4O3
Molecular Weight526.44 g/mol
Exact Mass526.14
IUPAC Name(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2cc(-c3cccc(COC(C(F)(F)F)C(F)(F)F)c3)n(-c3ccccc3)n2)CN1
InChIInChI=1S/C24H20F6N4O3/c25-23(26,27)22(24(28,29)30)37-13-14-5-4-6-15(9-14)18-11-19(32-21(36)16-10-20(35)31-12-16)33-34(18)17-7-2-1-3-8-17/h1-9,11,16,22H,10,12-13H2,(H,31,35)(H,32,33,36)/t16-/m0/s1
InChIKeyHUOGGYSILUBUTD-INIZCTEOSA-N
XLogP4.62
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 71510401) is (3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COC(C(F)(F)F)C(F)(F)F)c3)n(-c3ccccc3)n2)CN1.
What is the InChIKey of (3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HUOGGYSILUBUTD-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20F6N4O3/c25-23(26,27)22(24(28,29)30)37-13-14-5-4-6-15(9-14)18-11-19(32-21(36)16-10-20(35)31-12-16)33-34(18)17-7-2-1-3-8-17/h1-9,11,16,22H,10,12-13H2,(H,31,35)(H,32,33,36)/t16-/m0/s1.
What are the key properties of (3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 526.44 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71510401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).