[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate

C21H19F4NO5 — CID 2402744

IUPAC[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H19F4NO5/c1-11(2)18(26-19(28)17-14(22)4-3-5-15(17)23)20(29)30-10-16(27)12-6-8-13(9-7-12)31-21(24)25/h3-9,11,18,21H,10H2,1-2H3,(H,26,28)/t18-/m1/s1
InChIKeyPHNXMDZOJAZELA-GOSISDBHSA-N
MW441.38 g/mol
LogP3.75
Rot. Bonds9

About [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate

[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 2402744) has the molecular formula C21H19F4NO5 and a molecular weight of 441.38 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
PubChem CID2402744
Molecular FormulaC21H19F4NO5
Molecular Weight441.38 g/mol
Exact Mass441.12
IUPAC Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H19F4NO5/c1-11(2)18(26-19(28)17-14(22)4-3-5-15(17)23)20(29)30-10-16(27)12-6-8-13(9-7-12)31-21(24)25/h3-9,11,18,21H,10H2,1-2H3,(H,26,28)/t18-/m1/s1
InChIKeyPHNXMDZOJAZELA-GOSISDBHSA-N
XLogP3.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617317
(4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 27319913
N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55742227
[4-(difluoromethoxy)phenyl]-(2,6-difluorophenyl)methanone
CID 114972892
(1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 2400973
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 42969266
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926493
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582687
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617103
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 8847651
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 40880339
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 3449153

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate (CID 2402744) is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is PHNXMDZOJAZELA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19F4NO5/c1-11(2)18(26-19(28)17-14(22)4-3-5-15(17)23)20(29)30-10-16(27)12-6-8-13(9-7-12)31-21(24)25/h3-9,11,18,21H,10H2,1-2H3,(H,26,28)/t18-/m1/s1.
What are the key properties of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 441.38 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 2402744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).