N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid

C19H18ClF3N2O4 — CID 172895173

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)CNC3)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17ClN2O2.C2HF3O2/c1-22-16-5-2-11(6-15(16)18)8-20-17(21)12-3-4-13-9-19-10-14(13)7-12;3-2(4,5)1(6)7/h2-7,19H,8-10H2,1H3,(H,20,21);(H,6,7)
InChIKeyQDBXFKKMMPLOPE-UHFFFAOYSA-N
MW430.81 g/mol
LogP3.52
Rot. Bonds4

About N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 172895173) has the molecular formula C19H18ClF3N2O4 and a molecular weight of 430.81 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID172895173
Molecular FormulaC19H18ClF3N2O4
Molecular Weight430.81 g/mol
Exact Mass430.09
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)CNC3)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17ClN2O2.C2HF3O2/c1-22-16-5-2-11(6-15(16)18)8-20-17(21)12-3-4-13-9-19-10-14(13)7-12;3-2(4,5)1(6)7/h2-7,19H,8-10H2,1H3,(H,20,21);(H,6,7)
InChIKeyQDBXFKKMMPLOPE-UHFFFAOYSA-N
XLogP3.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 172895173) is N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(CNC(=O)c2ccc3c(c2)CNC3)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QDBXFKKMMPLOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2.C2HF3O2/c1-22-16-5-2-11(6-15(16)18)8-20-17(21)12-3-4-13-9-19-10-14(13)7-12;3-2(4,5)1(6)7/h2-7,19H,8-10H2,1H3,(H,20,21);(H,6,7).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 430.81 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172895173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).