1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea

C21H17F6N3O4 — CID 43970603

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H17F6N3O4/c22-20(23,24)11-5-12(21(25,26)27)7-13(6-11)28-19(32)29-14-8-18(31)30(10-14)15-1-2-16-17(9-15)34-4-3-33-16/h1-2,5-7,9,14H,3-4,8,10H2,(H2,28,29,32)
InChIKeyGACOSUBSOQQBKX-UHFFFAOYSA-N
MW489.37 g/mol
LogP4.42
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 43970603) has the molecular formula C21H17F6N3O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
PubChem CID43970603
Molecular FormulaC21H17F6N3O4
Molecular Weight489.37 g/mol
Exact Mass489.11
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H17F6N3O4/c22-20(23,24)11-5-12(21(25,26)27)7-13(6-11)28-19(32)29-14-8-18(31)30(10-14)15-1-2-16-17(9-15)34-4-3-33-16/h1-2,5-7,9,14H,3-4,8,10H2,(H2,28,29,32)
InChIKeyGACOSUBSOQQBKX-UHFFFAOYSA-N
XLogP4.42
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 7552255
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970352
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7244314
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7244326
1-(3-bromophenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 41128706
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
CID 16819963
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
CID 7552241
1-(3-chlorophenyl)-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552258
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 40996444
1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7244323
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244464
1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552143

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea (CID 43970603) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is GACOSUBSOQQBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O4/c22-20(23,24)11-5-12(21(25,26)27)7-13(6-11)28-19(32)29-14-8-18(31)30(10-14)15-1-2-16-17(9-15)34-4-3-33-16/h1-2,5-7,9,14H,3-4,8,10H2,(H2,28,29,32).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 489.37 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 43970603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).