3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide

C22H25F3N2O5 — CID 41307358

IUPAC3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide
SMILESCOc1cc(C(=O)N[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C(C)C)cc(OC)c1OC
InChIInChI=1S/C22H25F3N2O5/c1-12(2)18(21(29)26-15-8-6-14(7-9-15)22(23,24)25)27-20(28)13-10-16(30-3)19(32-5)17(11-13)31-4/h6-12,18H,1-5H3,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeyGFJJKBILLKGGSO-SFHVURJKSA-N
MW454.45 g/mol
LogP4.12
Rot. Bonds8

About 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide

3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide (PubChem CID 41307358) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide
PubChem CID41307358
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide
SMILESCOc1cc(C(=O)N[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C(C)C)cc(OC)c1OC
InChIInChI=1S/C22H25F3N2O5/c1-12(2)18(21(29)26-15-8-6-14(7-9-15)22(23,24)25)27-20(28)13-10-16(30-3)19(32-5)17(11-13)31-4/h6-12,18H,1-5H3,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeyGFJJKBILLKGGSO-SFHVURJKSA-N
XLogP4.12
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide
CID 41297249
3,4,5-trimethoxy-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]benzamide
CID 26682580
4-methoxy-N-[3-methyl-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]benzamide
CID 4852669
4-[[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 55342319
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013526
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
N-[4-(1-hydroxyethyl)phenyl]-3,4,5-trimethoxybenzamide
CID 91676904
(E)-N-[4-(trifluoromethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 126415125
N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]benzamide
CID 8024166
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17312818
3,4,5-trimethoxy-N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-1-oxopropan-2-yl]benzamide
CID 9210823

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide (CID 41307358) is 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide is COc1cc(C(=O)N[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C(C)C)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide?
The InChIKey is GFJJKBILLKGGSO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25F3N2O5/c1-12(2)18(21(29)26-15-8-6-14(7-9-15)22(23,24)25)27-20(28)13-10-16(30-3)19(32-5)17(11-13)31-4/h6-12,18H,1-5H3,(H,26,29)(H,27,28)/t18-/m0/s1.
What are the key properties of 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide?
3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide has a molecular weight of 454.45 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide is sourced from PubChem (CID 41307358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).