2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C31H35F4N5O4S — CID 89437553

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 89437553) has the molecular formula C31H35F4N5O4S and a molecular weight of 649.71 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• PubChem CID: 89437553
• Molecular Formula: C31H35F4N5O4S
• Molecular Weight: 649.71 g/mol
• Exact Mass: 649.23
• IUPAC Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(NC(=O)CCc2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C31H35F4N5O4S/c1-20(22-9-11-26(25(32)18-22)39-45(2,43)44)30(42)36-19-23-10-12-27(31(33,34)35)38-29(23)40-16-14-24(15-17-40)37-28(41)13-8-21-6-4-3-5-7-21/h3-7,9-12,18,20,24,39H,8,13-17,19H2,1-2H3,(H,36,42)(H,37,41)
• InChIKey: CGFDAESBMYONCL-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.71
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 89437553) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(NC(=O)CCc2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The InChIKey is CGFDAESBMYONCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N5O4S/c1-20(22-9-11-26(25(32)18-22)39-45(2,43)44)30(42)36-19-23-10-12-27(31(33,34)35)38-29(23)40-16-14-24(15-17-40)37-28(41)13-8-21-6-4-3-5-7-21/h3-7,9-12,18,20,24,39H,8,13-17,19H2,1-2H3,(H,36,42)(H,37,41).

What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 649.71 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 89437553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).