[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C22H22ClF3N2O4 — CID 4681208

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)NC(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(C)C)c1
InChIInChI=1S/C22H22ClF3N2O4/c1-12(2)19(28-20(30)14-6-4-5-13(3)9-14)21(31)32-11-18(29)27-17-10-15(22(24,25)26)7-8-16(17)23/h4-10,12,19H,11H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyBKVFNMLLFITJKY-UHFFFAOYSA-N
MW470.88 g/mol
LogP4.60
Rot. Bonds7

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 4681208) has the molecular formula C22H22ClF3N2O4 and a molecular weight of 470.88 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID4681208
Molecular FormulaC22H22ClF3N2O4
Molecular Weight470.88 g/mol
Exact Mass470.12
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)NC(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(C)C)c1
InChIInChI=1S/C22H22ClF3N2O4/c1-12(2)19(28-20(30)14-6-4-5-13(3)9-14)21(31)32-11-18(29)27-17-10-15(22(24,25)26)7-8-16(17)23/h4-10,12,19H,11H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyBKVFNMLLFITJKY-UHFFFAOYSA-N
XLogP4.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-methylphenyl)acetate
CID 71822825
[2-(3-acetylanilino)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4588191
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)propanoate
CID 2367757
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenoxy)acetamide
CID 747189
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate
CID 3655422
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46543860
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 51589551
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 4148507
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926505
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926396
N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126063278

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 4681208) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)NC(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(C)C)c1.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is BKVFNMLLFITJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O4/c1-12(2)19(28-20(30)14-6-4-5-13(3)9-14)21(31)32-11-18(29)27-17-10-15(22(24,25)26)7-8-16(17)23/h4-10,12,19H,11H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 470.88 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 4681208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).