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

C19H16ClF3N2O2 — CID 24944533

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCCN1C(=O)c2ccccc2C1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H16ClF3N2O2/c1-2-25-16(12-7-3-4-8-13(12)18(25)27)17(26)24-10-11-6-5-9-14(15(11)20)19(21,22)23/h3-9,16H,2,10H2,1H3,(H,24,26)
InChIKeyJJCSPUCCIBHSMR-UHFFFAOYSA-N
MW396.80 g/mol
LogP4.19
Rot. Bonds4

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

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 24944533) has the molecular formula C19H16ClF3N2O2 and a molecular weight of 396.80 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide
PubChem CID24944533
Molecular FormulaC19H16ClF3N2O2
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCCN1C(=O)c2ccccc2C1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H16ClF3N2O2/c1-2-25-16(12-7-3-4-8-13(12)18(25)27)17(26)24-10-11-6-5-9-14(15(11)20)19(21,22)23/h3-9,16H,2,10H2,1H3,(H,24,26)
InChIKeyJJCSPUCCIBHSMR-UHFFFAOYSA-N
XLogP4.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 54.19
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-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide (CID 24944533) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide is CCN1C(=O)c2ccccc2C1C(=O)NCc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is JJCSPUCCIBHSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2/c1-2-25-16(12-7-3-4-8-13(12)18(25)27)17(26)24-10-11-6-5-9-14(15(11)20)19(21,22)23/h3-9,16H,2,10H2,1H3,(H,24,26).
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 396.80 g/mol, XLogP of 4.19, 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-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 24944533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).