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

C24H25F3N4O3 — CID 44525915

IUPAC1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)NC2CCN(c3ccnc4ccccc34)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O.C2HF3O2/c1-16-6-8-17(9-7-16)24-22(27)25-18-11-14-26(15-12-18)21-10-13-23-20-5-3-2-4-19(20)21;3-2(4,5)1(6)7/h2-10,13,18H,11-12,14-15H2,1H3,(H2,24,25,27);(H,6,7)
InChIKeyZQEFRSNNPGDBOJ-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.97
Rot. Bonds3

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

1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 44525915) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID44525915
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Name1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)NC2CCN(c3ccnc4ccccc34)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O.C2HF3O2/c1-16-6-8-17(9-7-16)24-22(27)25-18-11-14-26(15-12-18)21-10-13-23-20-5-3-2-4-19(20)21;3-2(4,5)1(6)7/h2-10,13,18H,11-12,14-15H2,1H3,(H2,24,25,27);(H,6,7)
InChIKeyZQEFRSNNPGDBOJ-UHFFFAOYSA-N
XLogP4.97
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.97
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-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid (CID 44525915) is 1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)NC2CCN(c3ccnc4ccccc34)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is ZQEFRSNNPGDBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.C2HF3O2/c1-16-6-8-17(9-7-16)24-22(27)25-18-11-14-26(15-12-18)21-10-13-23-20-5-3-2-4-19(20)21;3-2(4,5)1(6)7/h2-10,13,18H,11-12,14-15H2,1H3,(H2,24,25,27);(H,6,7).
What are the key properties of 1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 474.48 g/mol, XLogP of 4.97, 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-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).