1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

C19H20Cl2FN3O — CID 77251866

IUPAC1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)C1CNCC1c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H20Cl2FN3O/c1-24(16-8-13(20)7-14(21)9-16)19(26)25(2)18-11-23-10-17(18)12-3-5-15(22)6-4-12/h3-9,17-18,23H,10-11H2,1-2H3
InChIKeyLKKOFVUIXVLGOM-UHFFFAOYSA-N
MW396.29 g/mol
LogP4.38
Rot. Bonds3

About 1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 77251866) has the molecular formula C19H20Cl2FN3O and a molecular weight of 396.29 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID77251866
Molecular FormulaC19H20Cl2FN3O
Molecular Weight396.29 g/mol
Exact Mass395.10
IUPAC Name1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)C1CNCC1c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H20Cl2FN3O/c1-24(16-8-13(20)7-14(21)9-16)19(26)25(2)18-11-23-10-17(18)12-3-5-15(22)6-4-12/h3-9,17-18,23H,10-11H2,1-2H3
InChIKeyLKKOFVUIXVLGOM-UHFFFAOYSA-N
XLogP4.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (CID 77251866) is 1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is CN(C(=O)N(C)C1CNCC1c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is LKKOFVUIXVLGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2FN3O/c1-24(16-8-13(20)7-14(21)9-16)19(26)25(2)18-11-23-10-17(18)12-3-5-15(22)6-4-12/h3-9,17-18,23H,10-11H2,1-2H3.
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 396.29 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 77251866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).