N-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid

C26H28F3N3O4 — CID 44526133

IUPACN-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(C(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O2.C2HF3O2/c1-16(2)27-12-10-21(15-27)29-23-14-20(8-6-17(23)3)26-24(28)19-7-9-22-18(13-19)5-4-11-25-22;3-2(4,5)1(6)7/h4-9,11,13-14,16,21H,10,12,15H2,1-3H3,(H,26,28);(H,6,7)
InChIKeyKSFRYSFSIOLUSE-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.29
Rot. Bonds5

About N-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid

N-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526133) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is N-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526133
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC NameN-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(C(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O2.C2HF3O2/c1-16(2)27-12-10-21(15-27)29-23-14-20(8-6-17(23)3)26-24(28)19-7-9-22-18(13-19)5-4-11-25-22;3-2(4,5)1(6)7/h4-9,11,13-14,16,21H,10,12,15H2,1-3H3,(H,26,28);(H,6,7)
InChIKeyKSFRYSFSIOLUSE-UHFFFAOYSA-N
XLogP5.29
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid (CID 44526133) is N-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(C(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KSFRYSFSIOLUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2.C2HF3O2/c1-16(2)27-12-10-21(15-27)29-23-14-20(8-6-17(23)3)26-24(28)19-7-9-22-18(13-19)5-4-11-25-22;3-2(4,5)1(6)7/h4-9,11,13-14,16,21H,10,12,15H2,1-3H3,(H,26,28);(H,6,7).
What are the key properties of N-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 503.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).