2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

C20H18F3N5O2S — CID 86609211

IUPAC2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCS(=O)(=O)c1cccc(C2C(N)C(c3cc(F)c(F)cc3F)CN2c2ncncn2)c1
InChIInChI=1S/C20H18F3N5O2S/c1-31(29,30)12-4-2-3-11(5-12)19-18(24)14(8-28(19)20-26-9-25-10-27-20)13-6-16(22)17(23)7-15(13)21/h2-7,9-10,14,18-19H,8,24H2,1H3
InChIKeyGVFJFXIKMXQZOZ-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.36
Rot. Bonds4

About 2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 86609211) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
PubChem CID86609211
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCS(=O)(=O)c1cccc(C2C(N)C(c3cc(F)c(F)cc3F)CN2c2ncncn2)c1
InChIInChI=1S/C20H18F3N5O2S/c1-31(29,30)12-4-2-3-11(5-12)19-18(24)14(8-28(19)20-26-9-25-10-27-20)13-6-16(22)17(23)7-15(13)21/h2-7,9-10,14,18-19H,8,24H2,1H3
InChIKeyGVFJFXIKMXQZOZ-UHFFFAOYSA-N
XLogP2.36
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The IUPAC name of 2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 86609211) is 2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for 2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for 2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is CS(=O)(=O)c1cccc(C2C(N)C(c3cc(F)c(F)cc3F)CN2c2ncncn2)c1.
What is the InChIKey of 2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The InChIKey is GVFJFXIKMXQZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-31(29,30)12-4-2-3-11(5-12)19-18(24)14(8-28(19)20-26-9-25-10-27-20)13-6-16(22)17(23)7-15(13)21/h2-7,9-10,14,18-19H,8,24H2,1H3.
What are the key properties of 2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 449.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylphenyl)-1-(1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 86609211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).