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

C23H20F6N4O3 — CID 44525897

IUPAC1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(c2ccnc3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19F3N4O.C2HF3O2/c22-21(23,24)14-4-3-5-15(12-14)26-20(29)27-16-9-11-28(13-16)19-8-10-25-18-7-2-1-6-17(18)19;3-2(4,5)1(6)7/h1-8,10,12,16H,9,11,13H2,(H2,26,27,29);(H,6,7)
InChIKeyNOQDVPRLGZUIQG-UHFFFAOYSA-N
MW514.43 g/mol
LogP5.29
Rot. Bonds3

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

1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44525897) has the molecular formula C23H20F6N4O3 and a molecular weight of 514.43 g/mol. Its IUPAC name is 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44525897
Molecular FormulaC23H20F6N4O3
Molecular Weight514.43 g/mol
Exact Mass514.14
IUPAC Name1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(c2ccnc3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19F3N4O.C2HF3O2/c22-21(23,24)14-4-3-5-15(12-14)26-20(29)27-16-9-11-28(13-16)19-8-10-25-18-7-2-1-6-17(18)19;3-2(4,5)1(6)7/h1-8,10,12,16H,9,11,13H2,(H2,26,27,29);(H,6,7)
InChIKeyNOQDVPRLGZUIQG-UHFFFAOYSA-N
XLogP5.29
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 55.29
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-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 44525897) is 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(c2ccnc3ccccc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is NOQDVPRLGZUIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O.C2HF3O2/c22-21(23,24)14-4-3-5-15(12-14)26-20(29)27-16-9-11-28(13-16)19-8-10-25-18-7-2-1-6-17(18)19;3-2(4,5)1(6)7/h1-8,10,12,16H,9,11,13H2,(H2,26,27,29);(H,6,7).
What are the key properties of 1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-(1-quinolin-4-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 514.43 g/mol, XLogP of 5.29, 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-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).