1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C26H26F3N5O4S — CID 129227249

About 1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 129227249) has the molecular formula C26H26F3N5O4S and a molecular weight of 561.59 g/mol. Its IUPAC name is 1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 129227249
• Molecular Formula: C26H26F3N5O4S
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.17
• IUPAC Name: 1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: CS(=O)(=O)NCc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)nc1
• InChI: InChI=1S/C26H26F3N5O4S/c1-39(37,38)31-16-17-5-2-3-6-21(17)18-8-13-23(30-15-18)34-14-4-7-22(24(34)35)33-25(36)32-20-11-9-19(10-12-20)26(27,28)29/h2-3,5-6,8-13,15,22,31H,4,7,14,16H2,1H3,(H2,32,33,36)/t22-/m1/s1
• InChIKey: SRCKGJWFNHYOOP-JOCHJYFZSA-N
• XLogP: 4.13
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 129227249) is 1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CS(=O)(=O)NCc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)nc1.

What is the InChIKey of 1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is SRCKGJWFNHYOOP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26F3N5O4S/c1-39(37,38)31-16-17-5-2-3-6-21(17)18-8-13-23(30-15-18)34-14-4-7-22(24(34)35)33-25(36)32-20-11-9-19(10-12-20)26(27,28)29/h2-3,5-6,8-13,15,22,31H,4,7,14,16H2,1H3,(H2,32,33,36)/t22-/m1/s1.

What are the key properties of 1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 561.59 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 129227249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).