N-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C23H17F4N3O2 — CID 166821561

IUPACN-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCc1ccccc1[C@@H]1NC(=O)c2cc(N)cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C23H17F4N3O2/c1-11-4-2-3-5-16(11)20-19-17(22(32)30-20)9-15(28)10-18(19)29-21(31)12-6-13(23(25,26)27)8-14(24)7-12/h2-10,20H,28H2,1H3,(H,29,31)(H,30,32)/t20-/m0/s1
InChIKeyOZIHHKFWNWSEGM-FQEVSTJZSA-N
MW443.40 g/mol
LogP4.82
Rot. Bonds3

About N-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821561) has the molecular formula C23H17F4N3O2 and a molecular weight of 443.40 g/mol. Its IUPAC name is N-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166821561
Molecular FormulaC23H17F4N3O2
Molecular Weight443.40 g/mol
Exact Mass443.13
IUPAC NameN-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCc1ccccc1[C@@H]1NC(=O)c2cc(N)cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C23H17F4N3O2/c1-11-4-2-3-5-16(11)20-19-17(22(32)30-20)9-15(28)10-18(19)29-21(31)12-6-13(23(25,26)27)8-14(24)7-12/h2-10,20H,28H2,1H3,(H,29,31)(H,30,32)/t20-/m0/s1
InChIKeyOZIHHKFWNWSEGM-FQEVSTJZSA-N
XLogP4.82
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821561) is N-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cc1ccccc1[C@@H]1NC(=O)c2cc(N)cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21.
What is the InChIKey of N-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is OZIHHKFWNWSEGM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H17F4N3O2/c1-11-4-2-3-5-16(11)20-19-17(22(32)30-20)9-15(28)10-18(19)29-21(31)12-6-13(23(25,26)27)8-14(24)7-12/h2-10,20H,28H2,1H3,(H,29,31)(H,30,32)/t20-/m0/s1.
What are the key properties of N-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 443.40 g/mol, XLogP of 4.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-amino-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).