2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide

C21H21F3N2O3 — CID 159988317

IUPAC2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2cccc(OC(F)(F)F)c2)cc(CC(=O)C2CC2)n1
InChIInChI=1S/C21H21F3N2O3/c1-12-8-16(9-17(25-12)11-19(27)14-6-7-14)20(28)26-13(2)15-4-3-5-18(10-15)29-21(22,23)24/h3-5,8-10,13-14H,6-7,11H2,1-2H3,(H,26,28)
InChIKeyOGPRETBVFFOSHJ-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.30
Rot. Bonds7

About 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide

2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide (PubChem CID 159988317) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide
PubChem CID159988317
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2cccc(OC(F)(F)F)c2)cc(CC(=O)C2CC2)n1
InChIInChI=1S/C21H21F3N2O3/c1-12-8-16(9-17(25-12)11-19(27)14-6-7-14)20(28)26-13(2)15-4-3-5-18(10-15)29-21(22,23)24/h3-5,8-10,13-14H,6-7,11H2,1-2H3,(H,26,28)
InChIKeyOGPRETBVFFOSHJ-UHFFFAOYSA-N
XLogP4.30
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 162025687
2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-6-methylpyridine-4-carboxamide
CID 148558699
4-N-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-2-N-ethyl-6-methylpyridine-2,4-dicarboxamide
CID 162566171
N-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-(2-cyclopropyl-2-oxoethyl)-6-methylpyridine-4-carboxamide
CID 160650690
butan-2-amine;N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 171931063
2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 67508998
2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 158844904
2-methyl-N-[1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 160840469
3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 139022010
2-(cyclopropanecarbonylamino)-6-methyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 67510555
2-methoxy-N-[1-[2-methyl-6-(2-oxopropyl)-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 160624082
methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate
CID 69052819

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide (CID 159988317) is 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide is Cc1cc(C(=O)NC(C)c2cccc(OC(F)(F)F)c2)cc(CC(=O)C2CC2)n1.
What is the InChIKey of 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide?
The InChIKey is OGPRETBVFFOSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-12-8-16(9-17(25-12)11-19(27)14-6-7-14)20(28)26-13(2)15-4-3-5-18(10-15)29-21(22,23)24/h3-5,8-10,13-14H,6-7,11H2,1-2H3,(H,26,28).
What are the key properties of 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide?
2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide has a molecular weight of 406.40 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 159988317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).