1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

C15H18Cl2FN3O2 — CID 43970247

IUPAC1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(NC1CC(=O)N(c2ccc(F)cc2)C1)N(CCCl)CCCl
InChIInChI=1S/C15H18Cl2FN3O2/c16-5-7-20(8-6-17)15(23)19-12-9-14(22)21(10-12)13-3-1-11(18)2-4-13/h1-4,12H,5-10H2,(H,19,23)
InChIKeyUYTYCOLATHQDRT-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.42
Rot. Bonds6

About 1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 43970247) has the molecular formula C15H18Cl2FN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID43970247
Molecular FormulaC15H18Cl2FN3O2
Molecular Weight362.23 g/mol
Exact Mass361.08
IUPAC Name1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(NC1CC(=O)N(c2ccc(F)cc2)C1)N(CCCl)CCCl
InChIInChI=1S/C15H18Cl2FN3O2/c16-5-7-20(8-6-17)15(23)19-12-9-14(22)21(10-12)13-3-1-11(18)2-4-13/h1-4,12H,5-10H2,(H,19,23)
InChIKeyUYTYCOLATHQDRT-UHFFFAOYSA-N
XLogP2.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,1-dipropylurea
CID 7547670
1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969513
3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,1-dipropylurea
CID 7513595
[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548387
1-cyclopentyl-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970310
1-cyclopentyl-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548063
1-cyclopentyl-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548061
3-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,1-bis(2-hydroxyethyl)urea
CID 43970107
4-fluoro-N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 16822276
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide
CID 18564413
3-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,1-bis(2-methylpropyl)urea
CID 7548497
1-butan-2-yl-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970288

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (CID 43970247) is 1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)N(CCCl)CCCl.
What is the InChIKey of 1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is UYTYCOLATHQDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2FN3O2/c16-5-7-20(8-6-17)15(23)19-12-9-14(22)21(10-12)13-3-1-11(18)2-4-13/h1-4,12H,5-10H2,(H,19,23).
What are the key properties of 1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 362.23 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 43970247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).