1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid

C24H24ClF3N4O3 — CID 44525882

IUPAC1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)NC2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23ClN4O.C2HF3O2/c1-15-2-5-17(6-3-15)25-22(28)26-18-9-12-27(13-10-18)21-8-11-24-20-14-16(23)4-7-19(20)21;3-2(4,5)1(6)7/h2-8,11,14,18H,9-10,12-13H2,1H3,(H2,25,26,28);(H,6,7)
InChIKeyIDRINEHXLSHSDZ-UHFFFAOYSA-N
MW508.93 g/mol
LogP5.62
Rot. Bonds3

About 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid

1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 44525882) has the molecular formula C24H24ClF3N4O3 and a molecular weight of 508.93 g/mol. Its IUPAC name is 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID44525882
Molecular FormulaC24H24ClF3N4O3
Molecular Weight508.93 g/mol
Exact Mass508.15
IUPAC Name1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)NC2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23ClN4O.C2HF3O2/c1-15-2-5-17(6-3-15)25-22(28)26-18-9-12-27(13-10-18)21-8-11-24-20-14-16(23)4-7-19(20)21;3-2(4,5)1(6)7/h2-8,11,14,18H,9-10,12-13H2,1H3,(H2,25,26,28);(H,6,7)
InChIKeyIDRINEHXLSHSDZ-UHFFFAOYSA-N
XLogP5.62
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.93
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid (CID 44525882) is 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)NC2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is IDRINEHXLSHSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O.C2HF3O2/c1-15-2-5-17(6-3-15)25-22(28)26-18-9-12-27(13-10-18)21-8-11-24-20-14-16(23)4-7-19(20)21;3-2(4,5)1(6)7/h2-8,11,14,18H,9-10,12-13H2,1H3,(H2,25,26,28);(H,6,7).
What are the key properties of 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid?
1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 508.93 g/mol, XLogP of 5.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).