4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide

C22H26ClFN2O2 — CID 7611252

IUPAC4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H26ClFN2O2/c1-13(2)19(21(28)25-16-10-11-18(24)17(23)12-16)26-20(27)14-6-8-15(9-7-14)22(3,4)5/h6-13,19H,1-5H3,(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyYRTOKEUOWFHCSI-IBGZPJMESA-N
MW404.91 g/mol
LogP5.17
Rot. Bonds5

About 4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide

4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 7611252) has the molecular formula C22H26ClFN2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID7611252
Molecular FormulaC22H26ClFN2O2
Molecular Weight404.91 g/mol
Exact Mass404.17
IUPAC Name4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H26ClFN2O2/c1-13(2)19(21(28)25-16-10-11-18(24)17(23)12-16)26-20(27)14-6-8-15(9-7-14)22(3,4)5/h6-13,19H,1-5H3,(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyYRTOKEUOWFHCSI-IBGZPJMESA-N
XLogP5.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.91
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 2426812
N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7610613
4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 74292237
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2079994
3-[(4-tert-butylbenzoyl)amino]-N-(3-chloro-4-fluorophenyl)benzamide
CID 26166664
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 42909230
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 55915830
4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 24536254
2-chloro-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9210229
(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81450781

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 7611252) is 4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is YRTOKEUOWFHCSI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26ClFN2O2/c1-13(2)19(21(28)25-16-10-11-18(24)17(23)12-16)26-20(27)14-6-8-15(9-7-14)22(3,4)5/h6-13,19H,1-5H3,(H,25,28)(H,26,27)/t19-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 404.91 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 7611252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).