(3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one

C20H18ClF2NO3 — CID 147745255

IUPAC(3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one
SMILESO=C(CCCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H18ClF2NO3/c21-14-10-13(11-16(23)12-14)2-1-3-18(25)20(27)8-9-24(19(20)26)17-6-4-15(22)5-7-17/h4-7,10-12,27H,1-3,8-9H2/t20-/m0/s1
InChIKeyHBDHSRYXWPAJEZ-FQEVSTJZSA-N
MW393.82 g/mol
LogP3.68
Rot. Bonds6

About (3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one

(3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one (PubChem CID 147745255) has the molecular formula C20H18ClF2NO3 and a molecular weight of 393.82 g/mol. Its IUPAC name is (3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one
PubChem CID147745255
Molecular FormulaC20H18ClF2NO3
Molecular Weight393.82 g/mol
Exact Mass393.09
IUPAC Name(3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one
SMILESO=C(CCCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H18ClF2NO3/c21-14-10-13(11-16(23)12-14)2-1-3-18(25)20(27)8-9-24(19(20)26)17-6-4-15(22)5-7-17/h4-7,10-12,27H,1-3,8-9H2/t20-/m0/s1
InChIKeyHBDHSRYXWPAJEZ-FQEVSTJZSA-N
XLogP3.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one?
The IUPAC name of (3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one (CID 147745255) is (3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one?
The canonical SMILES for (3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one is O=C(CCCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc(F)cc2)C1=O.
What is the InChIKey of (3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one?
The InChIKey is HBDHSRYXWPAJEZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18ClF2NO3/c21-14-10-13(11-16(23)12-14)2-1-3-18(25)20(27)8-9-24(19(20)26)17-6-4-15(22)5-7-17/h4-7,10-12,27H,1-3,8-9H2/t20-/m0/s1.
What are the key properties of (3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one?
(3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one has a molecular weight of 393.82 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 147745255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).