1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C20H20F3N3O4 — CID 43970689

IUPAC1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(N2CC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1OC
InChIInChI=1S/C20H20F3N3O4/c1-29-16-8-7-15(10-17(16)30-2)26-11-14(9-18(26)27)25-19(28)24-13-5-3-12(4-6-13)20(21,22)23/h3-8,10,14H,9,11H2,1-2H3,(H2,24,25,28)
InChIKeyOYHRVPDLECYGAD-UHFFFAOYSA-N
MW423.39 g/mol
LogP3.65
Rot. Bonds5

About 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 43970689) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID43970689
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(N2CC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1OC
InChIInChI=1S/C20H20F3N3O4/c1-29-16-8-7-15(10-17(16)30-2)26-11-14(9-18(26)27)25-19(28)24-13-5-3-12(4-6-13)20(21,22)23/h3-8,10,14H,9,11H2,1-2H3,(H2,24,25,28)
InChIKeyOYHRVPDLECYGAD-UHFFFAOYSA-N
XLogP3.65
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7244467
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 41128756
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 43969606
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 7244456
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7552490
1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 16819774
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 43971351
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7552537
1-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 7548209
N-[3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7552572
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244464
1-(3,4-dimethoxyphenyl)-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547448

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 43970689) is 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is COc1ccc(N2CC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is OYHRVPDLECYGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c1-29-16-8-7-15(10-17(16)30-2)26-11-14(9-18(26)27)25-19(28)24-13-5-3-12(4-6-13)20(21,22)23/h3-8,10,14H,9,11H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 423.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 43970689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).