N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide

C26H22FN3O2 — CID 167615864

IUPACN-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2ccc(C#N)c3c2CN=C3)cc(F)c1-c1ccccc1
InChIInChI=1S/C26H22FN3O2/c1-3-32-24-12-20(11-23(27)25(24)17-7-5-4-6-8-17)26(31)30(2)16-19-10-9-18(13-28)21-14-29-15-22(19)21/h4-12,14H,3,15-16H2,1-2H3
InChIKeyLSQAEYSJEXGZAS-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.97
Rot. Bonds6

About N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide

N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide (PubChem CID 167615864) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide
PubChem CID167615864
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC NameN-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2ccc(C#N)c3c2CN=C3)cc(F)c1-c1ccccc1
InChIInChI=1S/C26H22FN3O2/c1-3-32-24-12-20(11-23(27)25(24)17-7-5-4-6-8-17)26(31)30(2)16-19-10-9-18(13-28)21-14-29-15-22(19)21/h4-12,14H,3,15-16H2,1-2H3
InChIKeyLSQAEYSJEXGZAS-UHFFFAOYSA-N
XLogP4.97
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide
CID 167615491
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid
CID 167668443
3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide
CID 167681187
N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide
CID 167598176
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid
CID 167600153
methyl 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylate
CID 167619828
3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide
CID 174089150
5-(3-cyanophenyl)-6-cyclopropyloxy-N-[(7-fluoro-3H-isoindol-4-yl)methyl]-N-methylpyridine-2-carboxamide
CID 167575131
4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide
CID 169119609
5-cyclopropyloxy-6-(3-fluoro-5-isocyanophenyl)-N-[(7-fluoro-3H-isoindol-4-yl)methyl]-N-methylpyridine-3-carboxamide
CID 167565921
3-bromo-N-[(2-ethoxyphenyl)methyl]-5-fluoro-N-methylbenzamide
CID 55861656
4-(2-fluorophenyl)-N-(3H-isoindol-4-ylmethyl)-3-methoxy-N-methylbenzamide
CID 167538299

Frequently Asked Questions

What is the IUPAC name of N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide?
The IUPAC name of N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide (CID 167615864) is N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide.
What is the SMILES notation for N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide?
The canonical SMILES for N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide is CCOc1cc(C(=O)N(C)Cc2ccc(C#N)c3c2CN=C3)cc(F)c1-c1ccccc1.
What is the InChIKey of N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide?
The InChIKey is LSQAEYSJEXGZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c1-3-32-24-12-20(11-23(27)25(24)17-7-5-4-6-8-17)26(31)30(2)16-19-10-9-18(13-28)21-14-29-15-22(19)21/h4-12,14H,3,15-16H2,1-2H3.
What are the key properties of N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide?
N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide has a molecular weight of 427.48 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide is sourced from PubChem (CID 167615864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).