1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea

C20H20ClF2N3O3 — CID 112824547

IUPAC1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
SMILESO=C(NCc1cccc(CN2CCCC2=O)c1)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C20H20ClF2N3O3/c21-16-10-15(6-7-17(16)29-19(22)23)25-20(28)24-11-13-3-1-4-14(9-13)12-26-8-2-5-18(26)27/h1,3-4,6-7,9-10,19H,2,5,8,11-12H2,(H2,24,25,28)
InChIKeyCSMYLBBOSHDQNP-UHFFFAOYSA-N
MW423.85 g/mol
LogP4.39
Rot. Bonds7

About 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea (PubChem CID 112824547) has the molecular formula C20H20ClF2N3O3 and a molecular weight of 423.85 g/mol. Its IUPAC name is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
PubChem CID112824547
Molecular FormulaC20H20ClF2N3O3
Molecular Weight423.85 g/mol
Exact Mass423.12
IUPAC Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
SMILESO=C(NCc1cccc(CN2CCCC2=O)c1)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C20H20ClF2N3O3/c21-16-10-15(6-7-17(16)29-19(22)23)25-20(28)24-11-13-3-1-4-14(9-13)12-26-8-2-5-18(26)27/h1,3-4,6-7,9-10,19H,2,5,8,11-12H2,(H2,24,25,28)
InChIKeyCSMYLBBOSHDQNP-UHFFFAOYSA-N
XLogP4.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea with MolForge

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78870413
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825436
1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78890661
N-cyclopropyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoylamino]benzamide
CID 112825341
1-[(3-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38387385
1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
CID 55836314
1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 112824889
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 78882277
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-chlorophenyl)urea
CID 8002775
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78881617
1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 87009940
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 78890451

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea (CID 112824547) is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The canonical SMILES for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea is O=C(NCc1cccc(CN2CCCC2=O)c1)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The InChIKey is CSMYLBBOSHDQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O3/c21-16-10-15(6-7-17(16)29-19(22)23)25-20(28)24-11-13-3-1-4-14(9-13)12-26-8-2-5-18(26)27/h1,3-4,6-7,9-10,19H,2,5,8,11-12H2,(H2,24,25,28).
What are the key properties of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea has a molecular weight of 423.85 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea is sourced from PubChem (CID 112824547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).