2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide

C20H22F3N3O3 — CID 159341282

IUPAC2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
SMILESCC(C)C(=O)Cc1nccc(C(=O)NC(C)c2cccc(OCC(F)(F)F)c2)n1
InChIInChI=1S/C20H22F3N3O3/c1-12(2)17(27)10-18-24-8-7-16(26-18)19(28)25-13(3)14-5-4-6-15(9-14)29-11-20(21,22)23/h4-9,12-13H,10-11H2,1-3H3,(H,25,28)
InChIKeyLGEBAWLJOKIPQK-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.68
Rot. Bonds8

About 2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide

2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide (PubChem CID 159341282) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
PubChem CID159341282
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
SMILESCC(C)C(=O)Cc1nccc(C(=O)NC(C)c2cccc(OCC(F)(F)F)c2)n1
InChIInChI=1S/C20H22F3N3O3/c1-12(2)17(27)10-18-24-8-7-16(26-18)19(28)25-13(3)14-5-4-6-15(9-14)29-11-20(21,22)23/h4-9,12-13H,10-11H2,1-3H3,(H,25,28)
InChIKeyLGEBAWLJOKIPQK-UHFFFAOYSA-N
XLogP3.68
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylamino)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 151094917
2-methylpropan-2-amine;N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 162622088
6-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazine-2-carboxamide
CID 174811246
2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 67508998
CID 158721674
CID 158721674
(3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide
CID 139414577
N-[1-(2-amino-4-pyridinyl)ethyl]-6-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 162573502
2-(propanoylamino)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-4-carboxamide
CID 67508804
N-[1-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]ethyl]-6-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 149459671
2,2,2-trifluoroethyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 81373961
2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 162025687
5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685225

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide (CID 159341282) is 2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide is CC(C)C(=O)Cc1nccc(C(=O)NC(C)c2cccc(OCC(F)(F)F)c2)n1.
What is the InChIKey of 2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide?
The InChIKey is LGEBAWLJOKIPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-12(2)17(27)10-18-24-8-7-16(26-18)19(28)25-13(3)14-5-4-6-15(9-14)29-11-20(21,22)23/h4-9,12-13H,10-11H2,1-3H3,(H,25,28).
What are the key properties of 2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide?
2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide has a molecular weight of 409.41 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 159341282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).