3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine

C24H16F3N5 — CID 71449972

IUPAC3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
SMILESNC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C24H16F3N5/c25-24(26,27)21-11-18(8-9-31-21)23(20-7-2-1-6-19(20)22(28)32-23)17-5-3-4-15(10-17)16-12-29-14-30-13-16/h1-14H,(H2,28,32)
InChIKeyJLXRYBDDOAPKHW-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.57
Rot. Bonds3

About 3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine

3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine (PubChem CID 71449972) has the molecular formula C24H16F3N5 and a molecular weight of 431.42 g/mol. Its IUPAC name is 3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine.

Molecular Properties

Compound Name3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
PubChem CID71449972
Molecular FormulaC24H16F3N5
Molecular Weight431.42 g/mol
Exact Mass431.14
IUPAC Name3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
SMILESNC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C24H16F3N5/c25-24(26,27)21-11-18(8-9-31-21)23(20-7-2-1-6-19(20)22(28)32-23)17-5-3-4-15(10-17)16-12-29-14-30-13-16/h1-14H,(H2,28,32)
InChIKeyJLXRYBDDOAPKHW-UHFFFAOYSA-N
XLogP4.57
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The IUPAC name of 3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine (CID 71449972) is 3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine.
What is the SMILES notation for 3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The canonical SMILES for 3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine is NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The InChIKey is JLXRYBDDOAPKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5/c25-24(26,27)21-11-18(8-9-31-21)23(20-7-2-1-6-19(20)22(28)32-23)17-5-3-4-15(10-17)16-12-29-14-30-13-16/h1-14H,(H2,28,32).
What are the key properties of 3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine has a molecular weight of 431.42 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine is sourced from PubChem (CID 71449972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).