(3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide

C17H11ClF3NO3 — CID 42100422

IUPAC(3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2ccccc2C(F)(F)F)Cc2ccc(Cl)cc21
InChIInChI=1S/C17H11ClF3NO3/c18-10-6-5-9-7-14(25-16(24)11(9)8-10)15(23)22-13-4-2-1-3-12(13)17(19,20)21/h1-6,8,14H,7H2,(H,22,23)/t14-/m0/s1
InChIKeyLZEAXJIXOQQYTB-AWEZNQCLSA-N
MW369.73 g/mol
LogP4.08
Rot. Bonds2

About (3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide

(3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide (PubChem CID 42100422) has the molecular formula C17H11ClF3NO3 and a molecular weight of 369.73 g/mol. Its IUPAC name is (3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
PubChem CID42100422
Molecular FormulaC17H11ClF3NO3
Molecular Weight369.73 g/mol
Exact Mass369.04
IUPAC Name(3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2ccccc2C(F)(F)F)Cc2ccc(Cl)cc21
InChIInChI=1S/C17H11ClF3NO3/c18-10-6-5-9-7-14(25-16(24)11(9)8-10)15(23)22-13-4-2-1-3-12(13)17(19,20)21/h1-6,8,14H,7H2,(H,22,23)/t14-/m0/s1
InChIKeyLZEAXJIXOQQYTB-AWEZNQCLSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide (CID 42100422) is (3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)Nc2ccccc2C(F)(F)F)Cc2ccc(Cl)cc21.
What is the InChIKey of (3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is LZEAXJIXOQQYTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H11ClF3NO3/c18-10-6-5-9-7-14(25-16(24)11(9)8-10)15(23)22-13-4-2-1-3-12(13)17(19,20)21/h1-6,8,14H,7H2,(H,22,23)/t14-/m0/s1.
What are the key properties of (3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
(3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 369.73 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 42100422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).