(4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide

C25H23F5N4O4S — CID 142437496

About (4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 142437496) has the molecular formula C25H23F5N4O4S and a molecular weight of 570.54 g/mol. Its IUPAC name is (4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 142437496
• Molecular Formula: C25H23F5N4O4S
• Molecular Weight: 570.54 g/mol
• Exact Mass: 570.14
• IUPAC Name: (4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@@](O)(C(F)(F)F)C[C@H]1c1ccc(F)cc1)CCO2
• InChI: InChI=1S/C25H23F5N4O4S/c26-16-3-1-15(2-4-16)20-13-24(35,25(28,29)30)7-9-34(20)19-6-10-38-21-12-22(18(27)11-17(19)21)39(36,37)33-23-5-8-31-14-32-23/h1-5,8,11-12,14,19-20,35H,6-7,9-10,13H2,(H,31,32,33)/t19-,20-,24-/m0/s1
• InChIKey: KKJPXAVZWAMPRO-SKPFHBQLSA-N
• XLogP: 4.51
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 142437496) is (4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@@](O)(C(F)(F)F)C[C@H]1c1ccc(F)cc1)CCO2.

What is the InChIKey of (4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is KKJPXAVZWAMPRO-SKPFHBQLSA-N. The full InChI is InChI=1S/C25H23F5N4O4S/c26-16-3-1-15(2-4-16)20-13-24(35,25(28,29)30)7-9-34(20)19-6-10-38-21-12-22(18(27)11-17(19)21)39(36,37)33-23-5-8-31-14-32-23/h1-5,8,11-12,14,19-20,35H,6-7,9-10,13H2,(H,31,32,33)/t19-,20-,24-/m0/s1.

What are the key properties of (4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

(4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 570.54 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-fluoro-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 142437496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).