N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide

C22H23ClF3N3O3 — CID 12861966

IUPACN-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCOc1cc(N(C)C(=O)C(F)(F)F)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H23ClF3N3O3/c1-28(21(31)22(24,25)26)18-11-19(32-2)16(10-17(18)23)20(30)27-15-8-9-29(13-15)12-14-6-4-3-5-7-14/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,27,30)
InChIKeyMITIGFQJSYYKFY-UHFFFAOYSA-N
MW469.89 g/mol
LogP3.88
Rot. Bonds6

About N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide

N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 12861966) has the molecular formula C22H23ClF3N3O3 and a molecular weight of 469.89 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID12861966
Molecular FormulaC22H23ClF3N3O3
Molecular Weight469.89 g/mol
Exact Mass469.14
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCOc1cc(N(C)C(=O)C(F)(F)F)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H23ClF3N3O3/c1-28(21(31)22(24,25)26)18-11-19(32-2)16(10-17(18)23)20(30)27-15-8-9-29(13-15)12-14-6-4-3-5-7-14/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,27,30)
InChIKeyMITIGFQJSYYKFY-UHFFFAOYSA-N
XLogP3.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 10623982
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CID 10836365
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide
CID 70269256
5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 139674673
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide
CID 9137299
5-[benzyl(methyl)sulfamoyl]-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-chlorobenzamide
CID 41013038
N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxy-4-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 3044764
2-(2-aminoethoxy)-N-(1-benzylpyrrolidin-3-yl)-4-methoxybenzamide
CID 118784879
N-(1-benzylpiperidin-4-yl)-2-methoxy-4-(methylamino)benzamide
CID 58730731

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 12861966) is N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide is COc1cc(N(C)C(=O)C(F)(F)F)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is MITIGFQJSYYKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O3/c1-28(21(31)22(24,25)26)18-11-19(32-2)16(10-17(18)23)20(30)27-15-8-9-29(13-15)12-14-6-4-3-5-7-14/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,27,30).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide?
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 469.89 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 12861966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).