N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide

C26H27ClFN3O4 — CID 51530814

IUPACN-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)NC[C@H](c3c(F)cccc3Cl)N(C)C)cc2)c1
InChIInChI=1S/C26H27ClFN3O4/c1-31(2)23(25-21(27)8-5-9-22(25)28)15-29-26(33)17-10-12-19(13-11-17)35-16-24(32)30-18-6-4-7-20(14-18)34-3/h4-14,23H,15-16H2,1-3H3,(H,29,33)(H,30,32)/t23-/m1/s1
InChIKeyPVTHTJHIZVMJFL-HSZRJFAPSA-N
MW499.97 g/mol
LogP4.54
Rot. Bonds10

About N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide

N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide (PubChem CID 51530814) has the molecular formula C26H27ClFN3O4 and a molecular weight of 499.97 g/mol. Its IUPAC name is N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide
PubChem CID51530814
Molecular FormulaC26H27ClFN3O4
Molecular Weight499.97 g/mol
Exact Mass499.17
IUPAC NameN-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)NC[C@H](c3c(F)cccc3Cl)N(C)C)cc2)c1
InChIInChI=1S/C26H27ClFN3O4/c1-31(2)23(25-21(27)8-5-9-22(25)28)15-29-26(33)17-10-12-19(13-11-17)35-16-24(32)30-18-6-4-7-20(14-18)34-3/h4-14,23H,15-16H2,1-3H3,(H,29,33)(H,30,32)/t23-/m1/s1
InChIKeyPVTHTJHIZVMJFL-HSZRJFAPSA-N
XLogP4.54
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenoxy]-N-(3-methoxyphenyl)acetamide
CID 55343241
4-[2-(3-methoxyanilino)-2-oxoethoxy]-N-(2-phenoxyethyl)benzamide
CID 27758187
2-(3-chloro-4-fluorophenoxy)-N-(3-methoxyphenyl)acetamide
CID 7751222
N-[2-(3-chlorophenyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide
CID 27838613
4-[2-(3-methoxyanilino)-2-oxoethoxy]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55589061
N-ethyl-4-[2-(3-methoxyanilino)-2-oxoethoxy]-N-methylbenzamide
CID 134057921
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16539004
1-N-[2-(dimethylamino)ethyl]-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109045806
2-(4-tert-butylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 710366
N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 24674869
2-(3-methoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 19204025
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 55319130

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide?
The IUPAC name of N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide (CID 51530814) is N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide.
What is the SMILES notation for N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide?
The canonical SMILES for N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide is COc1cccc(NC(=O)COc2ccc(C(=O)NC[C@H](c3c(F)cccc3Cl)N(C)C)cc2)c1.
What is the InChIKey of N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide?
The InChIKey is PVTHTJHIZVMJFL-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27ClFN3O4/c1-31(2)23(25-21(27)8-5-9-22(25)28)15-29-26(33)17-10-12-19(13-11-17)35-16-24(32)30-18-6-4-7-20(14-18)34-3/h4-14,23H,15-16H2,1-3H3,(H,29,33)(H,30,32)/t23-/m1/s1.
What are the key properties of N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide?
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide has a molecular weight of 499.97 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 51530814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).