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

C22H20F4N4O3 — CID 44525893

IUPAC1-(4-fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(c2ccnc3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19FN4O.C2HF3O2/c21-14-5-7-15(8-6-14)23-20(26)24-16-10-12-25(13-16)19-9-11-22-18-4-2-1-3-17(18)19;3-2(4,5)1(6)7/h1-9,11,16H,10,12-13H2,(H2,23,24,26);(H,6,7)
InChIKeyHLIHDTJFQKXESM-UHFFFAOYSA-N
MW464.42 g/mol
LogP4.41
Rot. Bonds3

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

1-(4-fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 44525893) has the molecular formula C22H20F4N4O3 and a molecular weight of 464.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID44525893
Molecular FormulaC22H20F4N4O3
Molecular Weight464.42 g/mol
Exact Mass464.15
IUPAC Name1-(4-fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(c2ccnc3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19FN4O.C2HF3O2/c21-14-5-7-15(8-6-14)23-20(26)24-16-10-12-25(13-16)19-9-11-22-18-4-2-1-3-17(18)19;3-2(4,5)1(6)7/h1-9,11,16H,10,12-13H2,(H2,23,24,26);(H,6,7)
InChIKeyHLIHDTJFQKXESM-UHFFFAOYSA-N
XLogP4.41
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ucl-1848 trifluoroacetate salt
CID 10372090
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SB-410220
CID 10065953
1-[2-(Dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
CID 163286284
ATM Inhibitor-3
CID 163286301
2-Imidazolidinone,1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1h-indol-1-yl]-1-piperidinyl]ethyl]-
CID 10254306
2-Imidazolidinone,1-[2-[4-[3-(4-fluorophenyl)-1h-indol-1-yl]-1-piperidinyl]ethyl]-
CID 10409070
2-Imidazolidinone,1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-1h-indol-1-yl]-1-piperidinyl]ethyl]-
CID 10477439
(R)-4-(2-oxo-1,2-dihydropyrido[4,3-d]pyrimidin-3(4H)-yl)-N-(2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)piperidine-1-carboxamide
CID 11330786
4-(4-fluorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]piperidine-1-carboxamide
CID 18435984
1-[4-(Dimethylamino)phenyl]-3-quinolin-4-ylurea
CID 44299663
1-[2-(Dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea
CID 163286302

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid (CID 44525893) is 1-(4-fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(F)cc1)NC1CCN(c2ccnc3ccccc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is HLIHDTJFQKXESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O.C2HF3O2/c21-14-5-7-15(8-6-14)23-20(26)24-16-10-12-25(13-16)19-9-11-22-18-4-2-1-3-17(18)19;3-2(4,5)1(6)7/h1-9,11,16H,10,12-13H2,(H2,23,24,26);(H,6,7).
What are the key properties of 1-(4-fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid?
1-(4-fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 464.42 g/mol, XLogP of 4.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).