N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide

C23H19ClF2N2O3 — CID 90393741

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide
SMILESCn1cc2c(c1C(=O)Nc1ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cc1)CCCC2
InChIInChI=1S/C23H19ClF2N2O3/c1-28-12-14-4-2-3-5-16(14)21(28)22(29)27-15-8-6-13(7-9-15)17-10-19-20(11-18(17)24)31-23(25,26)30-19/h6-12H,2-5H2,1H3,(H,27,29)
InChIKeyGQWXPJRZZHIHCY-UHFFFAOYSA-N
MW444.87 g/mol
LogP5.80
Rot. Bonds3

About N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide (PubChem CID 90393741) has the molecular formula C23H19ClF2N2O3 and a molecular weight of 444.87 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide
PubChem CID90393741
Molecular FormulaC23H19ClF2N2O3
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide
SMILESCn1cc2c(c1C(=O)Nc1ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cc1)CCCC2
InChIInChI=1S/C23H19ClF2N2O3/c1-28-12-14-4-2-3-5-16(14)21(28)22(29)27-15-8-6-13(7-9-15)17-10-19-20(11-18(17)24)31-23(25,26)30-19/h6-12H,2-5H2,1H3,(H,27,29)
InChIKeyGQWXPJRZZHIHCY-UHFFFAOYSA-N
XLogP5.80
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.87
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide (CID 90393741) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide is Cn1cc2c(c1C(=O)Nc1ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cc1)CCCC2.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide?
The InChIKey is GQWXPJRZZHIHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O3/c1-28-12-14-4-2-3-5-16(14)21(28)22(29)27-15-8-6-13(7-9-15)17-10-19-20(11-18(17)24)31-23(25,26)30-19/h6-12H,2-5H2,1H3,(H,27,29).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide has a molecular weight of 444.87 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide is sourced from PubChem (CID 90393741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).