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

C28H32F3N3O4 — CID 44526590

IUPACN-[4-methyl-3-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(CCC(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3O2.C2HF3O2/c1-18(2)10-13-29-14-11-23(17-29)31-25-16-22(8-6-19(25)3)28-26(30)21-7-9-24-20(15-21)5-4-12-27-24;3-2(4,5)1(6)7/h4-9,12,15-16,18,23H,10-11,13-14,17H2,1-3H3,(H,28,30);(H,6,7)
InChIKeyHTAJUMSKJRKIFI-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.93
Rot. Bonds7

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

N-[4-methyl-3-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526590) has the molecular formula C28H32F3N3O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[4-methyl-3-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-methyl-3-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526590
Molecular FormulaC28H32F3N3O4
Molecular Weight531.58 g/mol
Exact Mass531.23
IUPAC NameN-[4-methyl-3-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(CCC(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3O2.C2HF3O2/c1-18(2)10-13-29-14-11-23(17-29)31-25-16-22(8-6-19(25)3)28-26(30)21-7-9-24-20(15-21)5-4-12-27-24;3-2(4,5)1(6)7/h4-9,12,15-16,18,23H,10-11,13-14,17H2,1-3H3,(H,28,30);(H,6,7)
InChIKeyHTAJUMSKJRKIFI-UHFFFAOYSA-N
XLogP5.93
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.93
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-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-methyl-3-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid (CID 44526590) is N-[4-methyl-3-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-methyl-3-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-methyl-3-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(CCC(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-methyl-3-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HTAJUMSKJRKIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2.C2HF3O2/c1-18(2)10-13-29-14-11-23(17-29)31-25-16-22(8-6-19(25)3)28-26(30)21-7-9-24-20(15-21)5-4-12-27-24;3-2(4,5)1(6)7/h4-9,12,15-16,18,23H,10-11,13-14,17H2,1-3H3,(H,28,30);(H,6,7).
What are the key properties of N-[4-methyl-3-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-methyl-3-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 531.58 g/mol, XLogP of 5.93, 7 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-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).