N-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

C26H21F3N4O3 — CID 118273971

IUPACN-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESCc1ccccc1NC(=O)CCNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C26H21F3N4O3/c1-16-4-2-3-5-20(16)33-23(34)12-13-30-25(35)22-9-6-17-14-19(8-10-21(17)32-22)36-24-11-7-18(15-31-24)26(27,28)29/h2-11,14-15H,12-13H2,1H3,(H,30,35)(H,33,34)
InChIKeyNSOFVYXGDWWQGR-UHFFFAOYSA-N
MW494.47 g/mol
LogP5.51
Rot. Bonds7

About N-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

N-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (PubChem CID 118273971) has the molecular formula C26H21F3N4O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is N-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
PubChem CID118273971
Molecular FormulaC26H21F3N4O3
Molecular Weight494.47 g/mol
Exact Mass494.16
IUPAC NameN-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESCc1ccccc1NC(=O)CCNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C26H21F3N4O3/c1-16-4-2-3-5-20(16)33-23(34)12-13-30-25(35)22-9-6-17-14-19(8-10-21(17)32-22)36-24-11-7-18(15-31-24)26(27,28)29/h2-11,14-15H,12-13H2,1H3,(H,30,35)(H,33,34)
InChIKeyNSOFVYXGDWWQGR-UHFFFAOYSA-N
XLogP5.51
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The IUPAC name of N-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (CID 118273971) is N-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.
What is the SMILES notation for N-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The canonical SMILES for N-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is Cc1ccccc1NC(=O)CCNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1.
What is the InChIKey of N-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The InChIKey is NSOFVYXGDWWQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3/c1-16-4-2-3-5-20(16)33-23(34)12-13-30-25(35)22-9-6-17-14-19(8-10-21(17)32-22)36-24-11-7-18(15-31-24)26(27,28)29/h2-11,14-15H,12-13H2,1H3,(H,30,35)(H,33,34).
What are the key properties of N-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
N-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide has a molecular weight of 494.47 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylanilino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is sourced from PubChem (CID 118273971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).