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

C23H20F6N4O4 — CID 44525905

IUPAC1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(c2ccnc3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19F3N4O2.C2HF3O2/c22-21(23,24)30-16-7-5-14(6-8-16)26-20(29)27-15-10-12-28(13-15)19-9-11-25-18-4-2-1-3-17(18)19;3-2(4,5)1(6)7/h1-9,11,15H,10,12-13H2,(H2,26,27,29);(H,6,7)
InChIKeyRKMZFBAXCSAZLL-UHFFFAOYSA-N
MW530.43 g/mol
LogP5.17
Rot. Bonds4

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

1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44525905) has the molecular formula C23H20F6N4O4 and a molecular weight of 530.43 g/mol. Its IUPAC name is 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44525905
Molecular FormulaC23H20F6N4O4
Molecular Weight530.43 g/mol
Exact Mass530.14
IUPAC Name1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(c2ccnc3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19F3N4O2.C2HF3O2/c22-21(23,24)30-16-7-5-14(6-8-16)26-20(29)27-15-10-12-28(13-15)19-9-11-25-18-4-2-1-3-17(18)19;3-2(4,5)1(6)7/h1-9,11,15H,10,12-13H2,(H2,26,27,29);(H,6,7)
InChIKeyRKMZFBAXCSAZLL-UHFFFAOYSA-N
XLogP5.17
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid (CID 44525905) is 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(c2ccnc3ccccc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is RKMZFBAXCSAZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2.C2HF3O2/c22-21(23,24)30-16-7-5-14(6-8-16)26-20(29)27-15-10-12-28(13-15)19-9-11-25-18-4-2-1-3-17(18)19;3-2(4,5)1(6)7/h1-9,11,15H,10,12-13H2,(H2,26,27,29);(H,6,7).
What are the key properties of 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?
1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 530.43 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).