1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one

C22H22F3NO2 — CID 143373042

IUPAC1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H](c1ccc(F)cc1)C(OCC1CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H22F3NO2/c23-17-7-5-15(6-8-17)21(26-9-1-2-20(26)27)22(28-13-14-3-4-14)16-10-18(24)12-19(25)11-16/h5-8,10-12,14,21-22H,1-4,9,13H2/t21-,22?/m0/s1
InChIKeyOKEBCRPMCRMSKL-HMTLIYDFSA-N
MW389.42 g/mol
LogP4.94
Rot. Bonds7

About 1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one

1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 143373042) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
PubChem CID143373042
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H](c1ccc(F)cc1)C(OCC1CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H22F3NO2/c23-17-7-5-15(6-8-17)21(26-9-1-2-20(26)27)22(28-13-14-3-4-14)16-10-18(24)12-19(25)11-16/h5-8,10-12,14,21-22H,1-4,9,13H2/t21-,22?/m0/s1
InChIKeyOKEBCRPMCRMSKL-HMTLIYDFSA-N
XLogP4.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one (CID 143373042) is 1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one is O=C1CCCN1[C@@H](c1ccc(F)cc1)C(OCC1CC1)c1cc(F)cc(F)c1.
What is the InChIKey of 1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is OKEBCRPMCRMSKL-HMTLIYDFSA-N. The full InChI is InChI=1S/C22H22F3NO2/c23-17-7-5-15(6-8-17)21(26-9-1-2-20(26)27)22(28-13-14-3-4-14)16-10-18(24)12-19(25)11-16/h5-8,10-12,14,21-22H,1-4,9,13H2/t21-,22?/m0/s1.
What are the key properties of 1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 389.42 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-(cyclopropylmethoxy)-2-(3,5-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 143373042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).