[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate

C20H18ClF3N2O4 — CID 42923481

IUPAC[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H18ClF3N2O4/c1-11-3-5-13(6-4-11)16(27)7-8-17(28)30-12(2)19(29)26-18-15(21)9-14(10-25-18)20(22,23)24/h3-6,9-10,12H,7-8H2,1-2H3,(H,25,26,29)
InChIKeyGBHCHIQUVULVOR-UHFFFAOYSA-N
MW442.82 g/mol
LogP4.60
Rot. Bonds7

About [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate

[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 42923481) has the molecular formula C20H18ClF3N2O4 and a molecular weight of 442.82 g/mol. Its IUPAC name is [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID42923481
Molecular FormulaC20H18ClF3N2O4
Molecular Weight442.82 g/mol
Exact Mass442.09
IUPAC Name[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H18ClF3N2O4/c1-11-3-5-13(6-4-11)16(27)7-8-17(28)30-12(2)19(29)26-18-15(21)9-14(10-25-18)20(22,23)24/h3-6,9-10,12H,7-8H2,1-2H3,(H,25,26,29)
InChIKeyGBHCHIQUVULVOR-UHFFFAOYSA-N
XLogP4.60
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.82
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 42894992
2-(4-chloro-3-methylphenoxy)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 171985825
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 40856501
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 3550366
[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 42923536
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418182
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773229
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579725
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764297
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816512
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418156

Frequently Asked Questions

What is the IUPAC name of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate (CID 42923481) is [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is GBHCHIQUVULVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O4/c1-11-3-5-13(6-4-11)16(27)7-8-17(28)30-12(2)19(29)26-18-15(21)9-14(10-25-18)20(22,23)24/h3-6,9-10,12H,7-8H2,1-2H3,(H,25,26,29).
What are the key properties of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate?
[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 442.82 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 42923481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).