(5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one

C22H21F2NO3 — CID 71534791

IUPAC(5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one
SMILESC=C(C[C@@H](CO)C(=O)N1C(=O)CC[C@H]1c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C22H21F2NO3/c1-14(18-8-7-17(23)12-19(18)24)11-16(13-26)22(28)25-20(9-10-21(25)27)15-5-3-2-4-6-15/h2-8,12,16,20,26H,1,9-11,13H2/t16-,20-/m0/s1
InChIKeyJTJQRKFCIBCBKL-JXFKEZNVSA-N
MW385.41 g/mol
LogP3.87
Rot. Bonds6

About (5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one

(5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one (PubChem CID 71534791) has the molecular formula C22H21F2NO3 and a molecular weight of 385.41 g/mol. Its IUPAC name is (5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one
PubChem CID71534791
Molecular FormulaC22H21F2NO3
Molecular Weight385.41 g/mol
Exact Mass385.15
IUPAC Name(5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one
SMILESC=C(C[C@@H](CO)C(=O)N1C(=O)CC[C@H]1c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C22H21F2NO3/c1-14(18-8-7-17(23)12-19(18)24)11-16(13-26)22(28)25-20(9-10-21(25)27)15-5-3-2-4-6-15/h2-8,12,16,20,26H,1,9-11,13H2/t16-,20-/m0/s1
InChIKeyJTJQRKFCIBCBKL-JXFKEZNVSA-N
XLogP3.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one?
The IUPAC name of (5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one (CID 71534791) is (5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one is C=C(C[C@@H](CO)C(=O)N1C(=O)CC[C@H]1c1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of (5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one?
The InChIKey is JTJQRKFCIBCBKL-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H21F2NO3/c1-14(18-8-7-17(23)12-19(18)24)11-16(13-26)22(28)25-20(9-10-21(25)27)15-5-3-2-4-6-15/h2-8,12,16,20,26H,1,9-11,13H2/t16-,20-/m0/s1.
What are the key properties of (5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one?
(5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one has a molecular weight of 385.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 71534791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).