2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C22H26F4N4O4S — CID 89455019

About 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 89455019) has the molecular formula C22H26F4N4O4S and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• PubChem CID: 89455019
• Molecular Formula: C22H26F4N4O4S
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.16
• IUPAC Name: 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCOCC1)c1ccc(C(N)S(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C22H26F4N4O4S/c1-13(14-3-5-16(17(23)11-14)19(27)35(2,32)33)21(31)28-12-15-4-6-18(22(24,25)26)29-20(15)30-7-9-34-10-8-30/h3-6,11,13,19H,7-10,12,27H2,1-2H3,(H,28,31)
• InChIKey: VEFNTXHRGMMLFC-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 89455019) is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

What is the SMILES notation for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The canonical SMILES for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCOCC1)c1ccc(C(N)S(C)(=O)=O)c(F)c1.

What is the InChIKey of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The InChIKey is VEFNTXHRGMMLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N4O4S/c1-13(14-3-5-16(17(23)11-14)19(27)35(2,32)33)21(31)28-12-15-4-6-18(22(24,25)26)29-20(15)30-7-9-34-10-8-30/h3-6,11,13,19H,7-10,12,27H2,1-2H3,(H,28,31).

What are the key properties of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 518.53 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 89455019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).