N-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide

C20H21F3N2O4 — CID 9477196

IUPACN-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H21F3N2O4/c1-12(16-10-15(28-2)8-9-17(16)29-3)25-18(26)11-24-19(27)13-4-6-14(7-5-13)20(21,22)23/h4-10,12H,11H2,1-3H3,(H,24,27)(H,25,26)/t12-/m0/s1
InChIKeyMRHGLUCYDRLRCS-LBPRGKRZSA-N
MW410.39 g/mol
LogP3.33
Rot. Bonds7

About N-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide

N-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide (PubChem CID 9477196) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is N-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
PubChem CID9477196
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC NameN-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H21F3N2O4/c1-12(16-10-15(28-2)8-9-17(16)29-3)25-18(26)11-24-19(27)13-4-6-14(7-5-13)20(21,22)23/h4-10,12H,11H2,1-3H3,(H,24,27)(H,25,26)/t12-/m0/s1
InChIKeyMRHGLUCYDRLRCS-LBPRGKRZSA-N
XLogP3.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272702
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 9048385
3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 55472464
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide
CID 880770
4-chloro-N-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]benzamide
CID 9262595
N-[2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]-2-oxoethyl]-4-phenoxybenzamide
CID 8008838
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78912543
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzamide
CID 22107778
N-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 9477584
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxyethoxy)butanamide
CID 94463951
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
CID 39966706

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide (CID 9477196) is N-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide is COc1ccc(OC)c([C@H](C)NC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is MRHGLUCYDRLRCS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c1-12(16-10-15(28-2)8-9-17(16)29-3)25-18(26)11-24-19(27)13-4-6-14(7-5-13)20(21,22)23/h4-10,12H,11H2,1-3H3,(H,24,27)(H,25,26)/t12-/m0/s1.
What are the key properties of N-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
N-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 410.39 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 9477196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).