N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide

C21H17F3N2O2 — CID 24803060

IUPACN-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
SMILESCc1cc(/C=C/C(F)(F)F)ccc1C(=O)Nc1cnc2cc(CO)ccc2c1
InChIInChI=1S/C21H17F3N2O2/c1-13-8-14(6-7-21(22,23)24)3-5-18(13)20(28)26-17-10-16-4-2-15(12-27)9-19(16)25-11-17/h2-11,27H,12H2,1H3,(H,26,28)/b7-6+
InChIKeyNOEWPFAUCZJUBU-VOTSOKGWSA-N
MW386.37 g/mol
LogP4.86
Rot. Bonds4

About N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide

N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide (PubChem CID 24803060) has the molecular formula C21H17F3N2O2 and a molecular weight of 386.37 g/mol. Its IUPAC name is N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
PubChem CID24803060
Molecular FormulaC21H17F3N2O2
Molecular Weight386.37 g/mol
Exact Mass386.12
IUPAC NameN-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
SMILESCc1cc(/C=C/C(F)(F)F)ccc1C(=O)Nc1cnc2cc(CO)ccc2c1
InChIInChI=1S/C21H17F3N2O2/c1-13-8-14(6-7-21(22,23)24)3-5-18(13)20(28)26-17-10-16-4-2-15(12-27)9-19(16)25-11-17/h2-11,27H,12H2,1H3,(H,26,28)/b7-6+
InChIKeyNOEWPFAUCZJUBU-VOTSOKGWSA-N
XLogP4.86
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(hydroxymethyl)quinolin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 11854668
2-methyl-N-(1,5-naphthyridin-3-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68703609
N-(7-amino-1,8-naphthyridin-2-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 143533156
2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 11854407
2-methyl-N-quinolin-8-yl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68704218
2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 74319750
N-(1-acetyl-2,3-dihydroindol-6-yl)-2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68701762
N-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 24803231
N-(2,3-dihydro-1H-inden-4-yl)-2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68704570
4-tert-butyl-2-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 70931081
5-amino-2-fluoro-N-(7-methylquinolin-3-yl)pyridine-4-carboxamide
CID 167950062
N-(7-methoxyquinolin-3-yl)-2,5-dimethylbenzamide
CID 95745195

Frequently Asked Questions

What is the IUPAC name of N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The IUPAC name of N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide (CID 24803060) is N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide.
What is the SMILES notation for N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The canonical SMILES for N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide is Cc1cc(/C=C/C(F)(F)F)ccc1C(=O)Nc1cnc2cc(CO)ccc2c1.
What is the InChIKey of N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The InChIKey is NOEWPFAUCZJUBU-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H17F3N2O2/c1-13-8-14(6-7-21(22,23)24)3-5-18(13)20(28)26-17-10-16-4-2-15(12-27)9-19(16)25-11-17/h2-11,27H,12H2,1H3,(H,26,28)/b7-6+.
What are the key properties of N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide has a molecular weight of 386.37 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide is sourced from PubChem (CID 24803060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).