N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide

C18H16BrF3N2O2 — CID 26921450

IUPACN-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C18H16BrF3N2O2/c1-11-4-2-3-5-13(11)17(26)23-9-8-16(25)24-12-6-7-15(19)14(10-12)18(20,21)22/h2-7,10H,8-9H2,1H3,(H,23,26)(H,24,25)
InChIKeyUSHIPINFTFOFFD-UHFFFAOYSA-N
MW429.24 g/mol
LogP4.53
Rot. Bonds5

About N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide

N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide (PubChem CID 26921450) has the molecular formula C18H16BrF3N2O2 and a molecular weight of 429.24 g/mol. Its IUPAC name is N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide
PubChem CID26921450
Molecular FormulaC18H16BrF3N2O2
Molecular Weight429.24 g/mol
Exact Mass428.03
IUPAC NameN-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C18H16BrF3N2O2/c1-11-4-2-3-5-13(11)17(26)23-9-8-16(25)24-12-6-7-15(19)14(10-12)18(20,21)22/h2-7,10H,8-9H2,1H3,(H,23,26)(H,24,25)
InChIKeyUSHIPINFTFOFFD-UHFFFAOYSA-N
XLogP4.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.24
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[3-[(2-methylbenzoyl)amino]propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 30085758
N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide
CID 55710958
2-methyl-N-[3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]benzamide
CID 26017533
methyl 4-[3-[(2-methylbenzoyl)amino]propanoylamino]benzoate
CID 26688492
N-[3-[4-[cyclohexyl(methyl)amino]-3-fluoroanilino]-3-oxopropyl]-2-methylbenzamide
CID 55802521
N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide
CID 46529788
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide
CID 27160887
2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide
CID 55610762
2-chloro-N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]benzamide
CID 7962908
tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate
CID 60596349
5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 60699581
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-iodobenzamide
CID 60630150

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide?
The IUPAC name of N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide (CID 26921450) is N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide?
The InChIKey is USHIPINFTFOFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N2O2/c1-11-4-2-3-5-13(11)17(26)23-9-8-16(25)24-12-6-7-15(19)14(10-12)18(20,21)22/h2-7,10H,8-9H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide?
N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide has a molecular weight of 429.24 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide is sourced from PubChem (CID 26921450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).