1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid

C23H23F3N4O3 — CID 44525891

IUPAC1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)NC2CCN(c3ccnc4ccccc34)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O.C2HF3O2/c1-15-6-8-16(9-7-15)23-21(26)24-17-11-13-25(14-17)20-10-12-22-19-5-3-2-4-18(19)20;3-2(4,5)1(6)7/h2-10,12,17H,11,13-14H2,1H3,(H2,23,24,26);(H,6,7)
InChIKeyIPYYZTMNSLVBOR-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.58
Rot. Bonds3

About 1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid

1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 44525891) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID44525891
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)NC2CCN(c3ccnc4ccccc34)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O.C2HF3O2/c1-15-6-8-16(9-7-15)23-21(26)24-17-11-13-25(14-17)20-10-12-22-19-5-3-2-4-18(19)20;3-2(4,5)1(6)7/h2-10,12,17H,11,13-14H2,1H3,(H2,23,24,26);(H,6,7)
InChIKeyIPYYZTMNSLVBOR-UHFFFAOYSA-N
XLogP4.58
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid (CID 44525891) is 1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)NC2CCN(c3ccnc4ccccc34)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is IPYYZTMNSLVBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.C2HF3O2/c1-15-6-8-16(9-7-15)23-21(26)24-17-11-13-25(14-17)20-10-12-22-19-5-3-2-4-18(19)20;3-2(4,5)1(6)7/h2-10,12,17H,11,13-14H2,1H3,(H2,23,24,26);(H,6,7).
What are the key properties of 1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid?
1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 460.46 g/mol, XLogP of 4.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).