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

C18H14ClF3N2O2 — CID 25029944

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCN1C(=O)c2ccccc2C1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H14ClF3N2O2/c1-24-15(11-6-2-3-7-12(11)17(24)26)16(25)23-9-10-5-4-8-13(14(10)19)18(20,21)22/h2-8,15H,9H2,1H3,(H,23,25)
InChIKeyNXYNYKSKXRLAJT-UHFFFAOYSA-N
MW382.77 g/mol
LogP3.80
Rot. Bonds3

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

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 25029944) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide
PubChem CID25029944
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCN1C(=O)c2ccccc2C1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H14ClF3N2O2/c1-24-15(11-6-2-3-7-12(11)17(24)26)16(25)23-9-10-5-4-8-13(14(10)19)18(20,21)22/h2-8,15H,9H2,1H3,(H,23,25)
InChIKeyNXYNYKSKXRLAJT-UHFFFAOYSA-N
XLogP3.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 53.80
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-methyl-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide (CID 25029944) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide is CN1C(=O)c2ccccc2C1C(=O)NCc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is NXYNYKSKXRLAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c1-24-15(11-6-2-3-7-12(11)17(24)26)16(25)23-9-10-5-4-8-13(14(10)19)18(20,21)22/h2-8,15H,9H2,1H3,(H,23,25).
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 382.77 g/mol, XLogP of 3.80, 3 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-methyl-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 25029944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).