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

C20H20F3N3O2 — CID 43969606

IUPAC1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(N2CC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1C
InChIInChI=1S/C20H20F3N3O2/c1-12-3-8-17(9-13(12)2)26-11-16(10-18(26)27)25-19(28)24-15-6-4-14(5-7-15)20(21,22)23/h3-9,16H,10-11H2,1-2H3,(H2,24,25,28)
InChIKeyFDPNVLZANIYSSG-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.25
Rot. Bonds3

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

1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 43969606) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID43969606
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(N2CC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1C
InChIInChI=1S/C20H20F3N3O2/c1-12-3-8-17(9-13(12)2)26-11-16(10-18(26)27)25-19(28)24-15-6-4-14(5-7-15)20(21,22)23/h3-9,16H,10-11H2,1-2H3,(H2,24,25,28)
InChIKeyFDPNVLZANIYSSG-UHFFFAOYSA-N
XLogP4.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 43970689
1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543479
1-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 7548209
1-(4-anilinophenyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969649
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 18564184
1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 16819774
1-(3,4-dichlorophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543572
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7552537
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 43970488
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543642
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2,4,6-trimethylphenyl)urea
CID 7543680
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 16822152

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 43969606) is 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccc(N2CC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1C.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is FDPNVLZANIYSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-12-3-8-17(9-13(12)2)26-11-16(10-18(26)27)25-19(28)24-15-6-4-14(5-7-15)20(21,22)23/h3-9,16H,10-11H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 391.39 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 43969606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).