N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide

C20H18ClF3N2O — CID 59448822

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide
SMILESC=C1c2ccccc2C(C(=O)NCc2cccc(C(F)(F)F)c2Cl)N1CC
InChIInChI=1S/C20H18ClF3N2O/c1-3-26-12(2)14-8-4-5-9-15(14)18(26)19(27)25-11-13-7-6-10-16(17(13)21)20(22,23)24/h4-10,18H,2-3,11H2,1H3,(H,25,27)
InChIKeyWXOJJZRKLOISBK-UHFFFAOYSA-N
MW394.82 g/mol
LogP5.02
Rot. Bonds4

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide (PubChem CID 59448822) has the molecular formula C20H18ClF3N2O and a molecular weight of 394.82 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide
PubChem CID59448822
Molecular FormulaC20H18ClF3N2O
Molecular Weight394.82 g/mol
Exact Mass394.11
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide
SMILESC=C1c2ccccc2C(C(=O)NCc2cccc(C(F)(F)F)c2Cl)N1CC
InChIInChI=1S/C20H18ClF3N2O/c1-3-26-12(2)14-8-4-5-9-15(14)18(26)19(27)25-11-13-7-6-10-16(17(13)21)20(22,23)24/h4-10,18H,2-3,11H2,1H3,(H,25,27)
InChIKeyWXOJJZRKLOISBK-UHFFFAOYSA-N
XLogP5.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.82
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide (CID 59448822) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide is C=C1c2ccccc2C(C(=O)NCc2cccc(C(F)(F)F)c2Cl)N1CC.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide?
The InChIKey is WXOJJZRKLOISBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O/c1-3-26-12(2)14-8-4-5-9-15(14)18(26)19(27)25-11-13-7-6-10-16(17(13)21)20(22,23)24/h4-10,18H,2-3,11H2,1H3,(H,25,27).
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide has a molecular weight of 394.82 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide is sourced from PubChem (CID 59448822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).