N-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C23H19F6N3O3 — CID 44525899

IUPACN-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(c2ccnc3ccccc23)C1)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18F3N3O.C2HF3O2/c22-21(23,24)15-5-3-4-14(12-15)20(28)26-16-9-11-27(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,(H,26,28);(H,6,7)
InChIKeyUMGYLCCUFKFCTN-UHFFFAOYSA-N
MW499.41 g/mol
LogP4.90
Rot. Bonds3

About N-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

N-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44525899) has the molecular formula C23H19F6N3O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is N-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44525899
Molecular FormulaC23H19F6N3O3
Molecular Weight499.41 g/mol
Exact Mass499.13
IUPAC NameN-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(c2ccnc3ccccc23)C1)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18F3N3O.C2HF3O2/c22-21(23,24)15-5-3-4-14(12-15)20(28)26-16-9-11-27(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,(H,26,28);(H,6,7)
InChIKeyUMGYLCCUFKFCTN-UHFFFAOYSA-N
XLogP4.90
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 44525899) is N-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(NC1CCN(c2ccnc3ccccc23)C1)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is UMGYLCCUFKFCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O.C2HF3O2/c22-21(23,24)15-5-3-4-14(12-15)20(28)26-16-9-11-27(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,(H,26,28);(H,6,7).
What are the key properties of N-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
N-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 499.41 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-quinolin-4-ylpyrrolidin-3-yl)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).