(3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one

C21H14ClF3N2O — CID 92666288

IUPAC(3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@@H](Nc2ccccc2C(F)(F)F)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClF3N2O/c22-13-9-11-14(12-10-13)27-19(15-5-1-2-6-16(15)20(27)28)26-18-8-4-3-7-17(18)21(23,24)25/h1-12,19,26H/t19-/m0/s1
InChIKeyZZWQAKBIFKLJCA-IBGZPJMESA-N
MW402.80 g/mol
LogP6.13
Rot. Bonds3

About (3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one

(3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one (PubChem CID 92666288) has the molecular formula C21H14ClF3N2O and a molecular weight of 402.80 g/mol. Its IUPAC name is (3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one
PubChem CID92666288
Molecular FormulaC21H14ClF3N2O
Molecular Weight402.80 g/mol
Exact Mass402.07
IUPAC Name(3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@@H](Nc2ccccc2C(F)(F)F)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClF3N2O/c22-13-9-11-14(12-10-13)27-19(15-5-1-2-6-16(15)20(27)28)26-18-8-4-3-7-17(18)21(23,24)25/h1-12,19,26H/t19-/m0/s1
InChIKeyZZWQAKBIFKLJCA-IBGZPJMESA-N
XLogP6.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.80
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one?
The IUPAC name of (3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one (CID 92666288) is (3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one is O=C1c2ccccc2[C@@H](Nc2ccccc2C(F)(F)F)N1c1ccc(Cl)cc1.
What is the InChIKey of (3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one?
The InChIKey is ZZWQAKBIFKLJCA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H14ClF3N2O/c22-13-9-11-14(12-10-13)27-19(15-5-1-2-6-16(15)20(27)28)26-18-8-4-3-7-17(18)21(23,24)25/h1-12,19,26H/t19-/m0/s1.
What are the key properties of (3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one?
(3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one has a molecular weight of 402.80 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-chlorophenyl)-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one is sourced from PubChem (CID 92666288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).