(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide

About (2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide

(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide (PubChem CID 145136751) has the molecular formula C23H24F4N6O3S and a molecular weight of 540.54 g/mol. Its IUPAC name is (2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide.

Molecular Properties

Compound Name	(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide
PubChem CID	145136751
Molecular Formula	C23H24F4N6O3S
Molecular Weight	540.54 g/mol
Exact Mass	540.16
IUPAC Name	(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide
SMILES	C[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.O=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1
InChI	InChI=1S/C12H16FNO2S.C11H8F3N5O/c1-9-3-4-10(2)14(9)17(15,16)12-7-5-11(13)6-8-12;12-11(13,14)10-16-2-7(3-17-10)9-1-8(4-15-6-20)18-5-19-9/h5-10H,3-4H2,1-2H3;1-3,5-6H,4H2,(H,15,20)/t9-,10+;
InChIKey	TTXBMNHGOKGAJE-JMVWIVNTSA-N
XLogP	3.59
TPSA	118.04 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide?

The IUPAC name of (2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide (CID 145136751) is (2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide.

What is the SMILES notation for (2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide?

The canonical SMILES for (2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide is C[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.O=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1.

What is the InChIKey of (2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide?

The InChIKey is TTXBMNHGOKGAJE-JMVWIVNTSA-N. The full InChI is InChI=1S/C12H16FNO2S.C11H8F3N5O/c1-9-3-4-10(2)14(9)17(15,16)12-7-5-11(13)6-8-12;12-11(13,14)10-16-2-7(3-17-10)9-1-8(4-15-6-20)18-5-19-9/h5-10H,3-4H2,1-2H3;1-3,5-6H,4H2,(H,15,20)/t9-,10+;.

What are the key properties of (2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide?

(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide has a molecular weight of 540.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide is sourced from PubChem (CID 145136751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).