N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C19H20ClFN2O2 — CID 7610613

IUPACN-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1Cl
InChIInChI=1S/C19H20ClFN2O2/c1-11(2)17(23-18(24)13-5-7-14(21)8-6-13)19(25)22-15-9-4-12(3)16(20)10-15/h4-11,17H,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyCBIWHJDEFYPDQO-KRWDZBQOSA-N
MW362.83 g/mol
LogP4.18
Rot. Bonds5

About N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 7610613) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID7610613
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC NameN-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1Cl
InChIInChI=1S/C19H20ClFN2O2/c1-11(2)17(23-18(24)13-5-7-14(21)8-6-13)19(25)22-15-9-4-12(3)16(20)10-15/h4-11,17H,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyCBIWHJDEFYPDQO-KRWDZBQOSA-N
XLogP4.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 74292237
N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide
CID 55769078
4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide
CID 9256983
N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24635519
4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7611252
4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 9255043
3-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 40972283
N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 112760791
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 4805935
4-fluoro-N-[1-[3-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 110877155
N-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]benzamide
CID 24638933

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 7610613) is N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1Cl.
What is the InChIKey of N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is CBIWHJDEFYPDQO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c1-11(2)17(23-18(24)13-5-7-14(21)8-6-13)19(25)22-15-9-4-12(3)16(20)10-15/h4-11,17H,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 362.83 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 7610613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).