1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

C24H22F6N4O3 — CID 44525913

IUPAC1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(c2ccnc3ccccc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21F3N4O.C2HF3O2/c23-22(24,25)15-5-7-16(8-6-15)27-21(30)28-17-10-13-29(14-11-17)20-9-12-26-19-4-2-1-3-18(19)20;3-2(4,5)1(6)7/h1-9,12,17H,10-11,13-14H2,(H2,27,28,30);(H,6,7)
InChIKeyNWJCYROUMARZPD-UHFFFAOYSA-N
MW528.45 g/mol
LogP5.68
Rot. Bonds3

About 1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44525913) has the molecular formula C24H22F6N4O3 and a molecular weight of 528.45 g/mol. Its IUPAC name is 1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44525913
Molecular FormulaC24H22F6N4O3
Molecular Weight528.45 g/mol
Exact Mass528.16
IUPAC Name1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(c2ccnc3ccccc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21F3N4O.C2HF3O2/c23-22(24,25)15-5-7-16(8-6-15)27-21(30)28-17-10-13-29(14-11-17)20-9-12-26-19-4-2-1-3-18(19)20;3-2(4,5)1(6)7/h1-9,12,17H,10-11,13-14H2,(H2,27,28,30);(H,6,7)
InChIKeyNWJCYROUMARZPD-UHFFFAOYSA-N
XLogP5.68
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.45
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 44525913) is 1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(c2ccnc3ccccc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is NWJCYROUMARZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O.C2HF3O2/c23-22(24,25)15-5-7-16(8-6-15)27-21(30)28-17-10-13-29(14-11-17)20-9-12-26-19-4-2-1-3-18(19)20;3-2(4,5)1(6)7/h1-9,12,17H,10-11,13-14H2,(H2,27,28,30);(H,6,7).
What are the key properties of 1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 528.45 g/mol, XLogP of 5.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).