N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane

C20H20ClF5N4O2 — CID 169212138

IUPACN-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane
SMILESCC.O=C(CN(C[C@@H]1C[C@@H]1F)C(=O)c1ccc(C(F)(F)F)c(F)c1)Nc1ncc(Cl)cn1
InChIInChI=1S/C18H14ClF5N4O2.C2H6/c19-11-5-25-17(26-6-11)27-15(29)8-28(7-10-4-13(10)20)16(30)9-1-2-12(14(21)3-9)18(22,23)24;1-2/h1-3,5-6,10,13H,4,7-8H2,(H,25,26,27,29);1-2H3/t10-,13-;/m0./s1
InChIKeyPWSPTCFHWBPFRX-VVBGOIRUSA-N
MW478.85 g/mol
LogP4.75
Rot. Bonds6

About N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane

N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane (PubChem CID 169212138) has the molecular formula C20H20ClF5N4O2 and a molecular weight of 478.85 g/mol. Its IUPAC name is N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane.

Molecular Properties

Compound NameN-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane
PubChem CID169212138
Molecular FormulaC20H20ClF5N4O2
Molecular Weight478.85 g/mol
Exact Mass478.12
IUPAC NameN-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane
SMILESCC.O=C(CN(C[C@@H]1C[C@@H]1F)C(=O)c1ccc(C(F)(F)F)c(F)c1)Nc1ncc(Cl)cn1
InChIInChI=1S/C18H14ClF5N4O2.C2H6/c19-11-5-25-17(26-6-11)27-15(29)8-28(7-10-4-13(10)20)16(30)9-1-2-12(14(21)3-9)18(22,23)24;1-2/h1-3,5-6,10,13H,4,7-8H2,(H,25,26,27,29);1-2H3/t10-,13-;/m0./s1
InChIKeyPWSPTCFHWBPFRX-VVBGOIRUSA-N
XLogP4.75
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.85
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane
CID 166106443
4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen
CID 169212201
4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide
CID 166106229
N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-(trifluoromethyl)benzamide
CID 163371556
6-chloro-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide
CID 26357037
3-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 2734709
1-(4-chlorophenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
CID 47046726
3-chloro-N-(cyclopropylmethyl)-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 4559201
CID 163371673
CID 163371673
bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140930579
2-[acetyl(3-methylbutyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 113166628
6-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]pyridine-3-carboxamide
CID 61042399

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane?
The IUPAC name of N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane (CID 169212138) is N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane.
What is the SMILES notation for N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane?
The canonical SMILES for N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane is CC.O=C(CN(C[C@@H]1C[C@@H]1F)C(=O)c1ccc(C(F)(F)F)c(F)c1)Nc1ncc(Cl)cn1.
What is the InChIKey of N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane?
The InChIKey is PWSPTCFHWBPFRX-VVBGOIRUSA-N. The full InChI is InChI=1S/C18H14ClF5N4O2.C2H6/c19-11-5-25-17(26-6-11)27-15(29)8-28(7-10-4-13(10)20)16(30)9-1-2-12(14(21)3-9)18(22,23)24;1-2/h1-3,5-6,10,13H,4,7-8H2,(H,25,26,27,29);1-2H3/t10-,13-;/m0./s1.
What are the key properties of N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane?
N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane has a molecular weight of 478.85 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane is sourced from PubChem (CID 169212138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).