N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide

C20H22F2N2O5 — CID 26001629

IUPACN-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)N[C@H](C)c2ccc(F)c(F)c2)cc(OC)c1OC
InChIInChI=1S/C20H22F2N2O5/c1-11(12-5-6-14(21)15(22)7-12)24-18(25)10-23-20(26)13-8-16(27-2)19(29-4)17(9-13)28-3/h5-9,11H,10H2,1-4H3,(H,23,26)(H,24,25)/t11-/m1/s1
InChIKeyJXCMCBNHRAQTOL-LLVKDONJSA-N
MW408.40 g/mol
LogP2.60
Rot. Bonds8

About N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide

N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide (PubChem CID 26001629) has the molecular formula C20H22F2N2O5 and a molecular weight of 408.40 g/mol. Its IUPAC name is N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
PubChem CID26001629
Molecular FormulaC20H22F2N2O5
Molecular Weight408.40 g/mol
Exact Mass408.15
IUPAC NameN-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)N[C@H](C)c2ccc(F)c(F)c2)cc(OC)c1OC
InChIInChI=1S/C20H22F2N2O5/c1-11(12-5-6-14(21)15(22)7-12)24-18(25)10-23-20(26)13-8-16(27-2)19(29-4)17(9-13)28-3/h5-9,11H,10H2,1-4H3,(H,23,26)(H,24,25)/t11-/m1/s1
InChIKeyJXCMCBNHRAQTOL-LLVKDONJSA-N
XLogP2.60
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 46655748
N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 41176986
N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55360581
N-[1-(3,4-difluorophenyl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 24532069
N-[2-[1-(4-imidazol-1-ylphenyl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 24980500
2-fluoro-N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 17406382
N-[2-[1-(3,4-difluorophenyl)ethylamino]-2-oxoethyl]-2,4-difluorobenzamide
CID 24594828
N-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 46433680
N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 40813476
N-[1-(3,4-difluorophenyl)ethyl]-2-(2,4-dimethoxyphenyl)acetamide
CID 46418763
N-[1-(3,4-dimethylphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 17326429
3,4,5-trimethoxy-N-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]benzamide
CID 26676496

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide (CID 26001629) is N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCC(=O)N[C@H](C)c2ccc(F)c(F)c2)cc(OC)c1OC.
What is the InChIKey of N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is JXCMCBNHRAQTOL-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22F2N2O5/c1-11(12-5-6-14(21)15(22)7-12)24-18(25)10-23-20(26)13-8-16(27-2)19(29-4)17(9-13)28-3/h5-9,11H,10H2,1-4H3,(H,23,26)(H,24,25)/t11-/m1/s1.
What are the key properties of N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 408.40 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 26001629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).