(4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one

C24H21ClFNO2 — CID 164674022

IUPAC(4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one
SMILESO=C1C[C@H](c2cccc(OCc3ccccc3)c2)[C@@H](Cc2c(F)cccc2Cl)N1
InChIInChI=1S/C24H21ClFNO2/c25-21-10-5-11-22(26)20(21)13-23-19(14-24(28)27-23)17-8-4-9-18(12-17)29-15-16-6-2-1-3-7-16/h1-12,19,23H,13-15H2,(H,27,28)/t19-,23-/m1/s1
InChIKeyXKANLFBXDIHTFL-AUSIDOKSSA-N
MW409.89 g/mol
LogP5.27
Rot. Bonds6

About (4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one

(4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one (PubChem CID 164674022) has the molecular formula C24H21ClFNO2 and a molecular weight of 409.89 g/mol. Its IUPAC name is (4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one
PubChem CID164674022
Molecular FormulaC24H21ClFNO2
Molecular Weight409.89 g/mol
Exact Mass409.12
IUPAC Name(4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one
SMILESO=C1C[C@H](c2cccc(OCc3ccccc3)c2)[C@@H](Cc2c(F)cccc2Cl)N1
InChIInChI=1S/C24H21ClFNO2/c25-21-10-5-11-22(26)20(21)13-23-19(14-24(28)27-23)17-8-4-9-18(12-17)29-15-16-6-2-1-3-7-16/h1-12,19,23H,13-15H2,(H,27,28)/t19-,23-/m1/s1
InChIKeyXKANLFBXDIHTFL-AUSIDOKSSA-N
XLogP5.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one (CID 164674022) is (4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one is O=C1C[C@H](c2cccc(OCc3ccccc3)c2)[C@@H](Cc2c(F)cccc2Cl)N1.
What is the InChIKey of (4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one?
The InChIKey is XKANLFBXDIHTFL-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H21ClFNO2/c25-21-10-5-11-22(26)20(21)13-23-19(14-24(28)27-23)17-8-4-9-18(12-17)29-15-16-6-2-1-3-7-16/h1-12,19,23H,13-15H2,(H,27,28)/t19-,23-/m1/s1.
What are the key properties of (4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one?
(4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one has a molecular weight of 409.89 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(3-phenylmethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 164674022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).