1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea

C17H22ClF2N3O2 — CID 74239350

IUPAC1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea
SMILESCN(CC1CC(=O)N(C(C)(C)C)C1)C(=O)Nc1cc(F)cc(F)c1Cl
InChIInChI=1S/C17H22ClF2N3O2/c1-17(2,3)23-9-10(5-14(23)24)8-22(4)16(25)21-13-7-11(19)6-12(20)15(13)18/h6-7,10H,5,8-9H2,1-4H3,(H,21,25)
InChIKeyLKIHFRTZDANKOH-UHFFFAOYSA-N
MW373.83 g/mol
LogP3.73
Rot. Bonds3

About 1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea

1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea (PubChem CID 74239350) has the molecular formula C17H22ClF2N3O2 and a molecular weight of 373.83 g/mol. Its IUPAC name is 1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea
PubChem CID74239350
Molecular FormulaC17H22ClF2N3O2
Molecular Weight373.83 g/mol
Exact Mass373.14
IUPAC Name1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea
SMILESCN(CC1CC(=O)N(C(C)(C)C)C1)C(=O)Nc1cc(F)cc(F)c1Cl
InChIInChI=1S/C17H22ClF2N3O2/c1-17(2,3)23-9-10(5-14(23)24)8-22(4)16(25)21-13-7-11(19)6-12(20)15(13)18/h6-7,10H,5,8-9H2,1-4H3,(H,21,25)
InChIKeyLKIHFRTZDANKOH-UHFFFAOYSA-N
XLogP3.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.83
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea?
The IUPAC name of 1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea (CID 74239350) is 1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea?
The canonical SMILES for 1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea is CN(CC1CC(=O)N(C(C)(C)C)C1)C(=O)Nc1cc(F)cc(F)c1Cl.
What is the InChIKey of 1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea?
The InChIKey is LKIHFRTZDANKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF2N3O2/c1-17(2,3)23-9-10(5-14(23)24)8-22(4)16(25)21-13-7-11(19)6-12(20)15(13)18/h6-7,10H,5,8-9H2,1-4H3,(H,21,25).
What are the key properties of 1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea?
1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea has a molecular weight of 373.83 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea is sourced from PubChem (CID 74239350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).