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

C29H34F3N3O4 — CID 44526580

IUPACN-[4-methyl-3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(CCC(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N3O2.C2HF3O2/c1-19(2)10-14-30-15-11-24(12-16-30)32-26-18-23(8-6-20(26)3)29-27(31)22-7-9-25-21(17-22)5-4-13-28-25;3-2(4,5)1(6)7/h4-9,13,17-19,24H,10-12,14-16H2,1-3H3,(H,29,31);(H,6,7)
InChIKeyWJNACEXKKAHPRF-UHFFFAOYSA-N
MW545.60 g/mol
LogP6.32
Rot. Bonds7

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

N-[4-methyl-3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526580) has the molecular formula C29H34F3N3O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[4-methyl-3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-methyl-3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526580
Molecular FormulaC29H34F3N3O4
Molecular Weight545.60 g/mol
Exact Mass545.25
IUPAC NameN-[4-methyl-3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(CCC(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N3O2.C2HF3O2/c1-19(2)10-14-30-15-11-24(12-16-30)32-26-18-23(8-6-20(26)3)29-27(31)22-7-9-25-21(17-22)5-4-13-28-25;3-2(4,5)1(6)7/h4-9,13,17-19,24H,10-12,14-16H2,1-3H3,(H,29,31);(H,6,7)
InChIKeyWJNACEXKKAHPRF-UHFFFAOYSA-N
XLogP6.32
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 56.32
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)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-methyl-3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid (CID 44526580) is N-[4-methyl-3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-methyl-3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-methyl-3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(CCC(C)C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-methyl-3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WJNACEXKKAHPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2.C2HF3O2/c1-19(2)10-14-30-15-11-24(12-16-30)32-26-18-23(8-6-20(26)3)29-27(31)22-7-9-25-21(17-22)5-4-13-28-25;3-2(4,5)1(6)7/h4-9,13,17-19,24H,10-12,14-16H2,1-3H3,(H,29,31);(H,6,7).
What are the key properties of N-[4-methyl-3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-methyl-3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 545.60 g/mol, XLogP of 6.32, 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)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).