4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide

C22H27ClFN3O2 — CID 139569041

IUPAC4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide
SMILESCNC(=O)c1cc(C)c(C[C@@H](CNC(=O)c2ccc(F)c(Cl)c2)N(C)C)c(C)c1
InChIInChI=1S/C22H27ClFN3O2/c1-13-8-16(21(28)25-3)9-14(2)18(13)11-17(27(4)5)12-26-22(29)15-6-7-20(24)19(23)10-15/h6-10,17H,11-12H2,1-5H3,(H,25,28)(H,26,29)/t17-/m0/s1
InChIKeyAWEGCMUEQCQNTG-KRWDZBQOSA-N
MW419.93 g/mol
LogP3.36
Rot. Bonds7

About 4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide

4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide (PubChem CID 139569041) has the molecular formula C22H27ClFN3O2 and a molecular weight of 419.93 g/mol. Its IUPAC name is 4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound Name4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide
PubChem CID139569041
Molecular FormulaC22H27ClFN3O2
Molecular Weight419.93 g/mol
Exact Mass419.18
IUPAC Name4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide
SMILESCNC(=O)c1cc(C)c(C[C@@H](CNC(=O)c2ccc(F)c(Cl)c2)N(C)C)c(C)c1
InChIInChI=1S/C22H27ClFN3O2/c1-13-8-16(21(28)25-3)9-14(2)18(13)11-17(27(4)5)12-26-22(29)15-6-7-20(24)19(23)10-15/h6-10,17H,11-12H2,1-5H3,(H,25,28)(H,26,29)/t17-/m0/s1
InChIKeyAWEGCMUEQCQNTG-KRWDZBQOSA-N
XLogP3.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide
CID 139568835
3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide
CID 158287477
N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 139568921
4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide
CID 165405080
3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide
CID 107156981
methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 103492768
3-chloro-4-fluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 113263684
4-[3-amino-2-(dimethylamino)propyl]-N,3-dimethylbenzamide
CID 165405062
N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide
CID 82878753
3-chloro-4-fluoro-N-(3-methoxypropyl)benzamide
CID 110764723
2-[(3-chloro-4-fluorobenzoyl)amino]acetic acid
CID 80502677
4-N-(3-chloro-4-fluorophenyl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043948

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide?
The IUPAC name of 4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide (CID 139569041) is 4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for 4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide?
The canonical SMILES for 4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide is CNC(=O)c1cc(C)c(C[C@@H](CNC(=O)c2ccc(F)c(Cl)c2)N(C)C)c(C)c1.
What is the InChIKey of 4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide?
The InChIKey is AWEGCMUEQCQNTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27ClFN3O2/c1-13-8-16(21(28)25-3)9-14(2)18(13)11-17(27(4)5)12-26-22(29)15-6-7-20(24)19(23)10-15/h6-10,17H,11-12H2,1-5H3,(H,25,28)(H,26,29)/t17-/m0/s1.
What are the key properties of 4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide?
4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide has a molecular weight of 419.93 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 139569041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).