3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea

C14H15ClF3N3O2 — CID 75436656

IUPAC3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea
SMILESCN(CC(F)F)C(=O)NC1CCN(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C14H15ClF3N3O2/c1-20(7-12(17)18)14(23)19-11-4-5-21(13(11)22)8-2-3-9(15)10(16)6-8/h2-3,6,11-12H,4-5,7H2,1H3,(H,19,23)
InChIKeyDNKOOEXAJXJBFP-UHFFFAOYSA-N
MW349.74 g/mol
LogP2.49
Rot. Bonds4

About 3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea

3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea (PubChem CID 75436656) has the molecular formula C14H15ClF3N3O2 and a molecular weight of 349.74 g/mol. Its IUPAC name is 3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea.

Molecular Properties

Compound Name3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea
PubChem CID75436656
Molecular FormulaC14H15ClF3N3O2
Molecular Weight349.74 g/mol
Exact Mass349.08
IUPAC Name3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea
SMILESCN(CC(F)F)C(=O)NC1CCN(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C14H15ClF3N3O2/c1-20(7-12(17)18)14(23)19-11-4-5-21(13(11)22)8-2-3-9(15)10(16)6-8/h2-3,6,11-12H,4-5,7H2,1H3,(H,19,23)
InChIKeyDNKOOEXAJXJBFP-UHFFFAOYSA-N
XLogP2.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea?
The IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea (CID 75436656) is 3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea.
What is the SMILES notation for 3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea?
The canonical SMILES for 3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea is CN(CC(F)F)C(=O)NC1CCN(c2ccc(Cl)c(F)c2)C1=O.
What is the InChIKey of 3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea?
The InChIKey is DNKOOEXAJXJBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O2/c1-20(7-12(17)18)14(23)19-11-4-5-21(13(11)22)8-2-3-9(15)10(16)6-8/h2-3,6,11-12H,4-5,7H2,1H3,(H,19,23).
What are the key properties of 3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea?
3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea has a molecular weight of 349.74 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea is sourced from PubChem (CID 75436656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).