(3R,4S)-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

C20H18F3N5O2S — CID 23647112

IUPAC(3R,4S)-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCS(=O)(=O)c1cccc(-c2ncnc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)n2)c1
InChIInChI=1S/C20H18F3N5O2S/c1-31(29,30)12-4-2-3-11(5-12)19-25-10-26-20(27-19)28-8-14(18(24)9-28)13-6-16(22)17(23)7-15(13)21/h2-7,10,14,18H,8-9,24H2,1H3/t14-,18+/m1/s1
InChIKeyUNKYYGBTNCKVGW-KDOFPFPSSA-N
MW449.46 g/mol
LogP2.29
Rot. Bonds4

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

(3R,4S)-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 23647112) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is (3R,4S)-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
PubChem CID23647112
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name(3R,4S)-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCS(=O)(=O)c1cccc(-c2ncnc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)n2)c1
InChIInChI=1S/C20H18F3N5O2S/c1-31(29,30)12-4-2-3-11(5-12)19-25-10-26-20(27-19)28-8-14(18(24)9-28)13-6-16(22)17(23)7-15(13)21/h2-7,10,14,18H,8-9,24H2,1H3/t14-,18+/m1/s1
InChIKeyUNKYYGBTNCKVGW-KDOFPFPSSA-N
XLogP2.29
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 ≤ 52.29
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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Related Compounds

(3R,4S)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 16750059
(3R,4R)-1-(4-(3-(Methylsulfonyl)phenyl)-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 16203152
Pyrrolidine-constrained phenethylamine 29h
CID 23647111
[(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium
CID 24916896
(4R,5R)-5-amino-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 44421000
1-[6-(3-Methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 44440663
1-[6-(3-Fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 44440664
1-[4-(3-Methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 44440665
4-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N,N-diethyl-6-(3-methylsulfonylphenyl)-1,3,5-triazin-2-amine
CID 69608858
4-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N,N-diethyl-6-(3-methylsulfonylphenyl)-1,3,5-triazin-2-amine
CID 77684838
3-(Methylsulfonyl)phenyl[-1,3,5-triazin-2-yl}-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 86609211
2-(2-Methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 138692919

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 23647112) is (3R,4S)-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is CS(=O)(=O)c1cccc(-c2ncnc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)n2)c1.
What is the InChIKey of (3R,4S)-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The InChIKey is UNKYYGBTNCKVGW-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-31(29,30)12-4-2-3-11(5-12)19-25-10-26-20(27-19)28-8-14(18(24)9-28)13-6-16(22)17(23)7-15(13)21/h2-7,10,14,18H,8-9,24H2,1H3/t14-,18+/m1/s1.
What are the key properties of (3R,4S)-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
(3R,4S)-1-[4-(3-methylsulfonylphenyl)-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 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[4-(3-methylsulfonylphenyl)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 23647112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).