2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C28H31F4N5O3S — CID 89455194

About 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 89455194) has the molecular formula C28H31F4N5O3S and a molecular weight of 593.65 g/mol. Its IUPAC name is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• PubChem CID: 89455194
• Molecular Formula: C28H31F4N5O3S
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.21
• IUPAC Name: 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccc2)CC1)c1ccc(C(N)S(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C28H31F4N5O3S/c1-18(19-8-10-22(23(29)16-19)25(33)41(2,39)40)27(38)34-17-20-9-11-24(28(30,31)32)35-26(20)37-14-12-36(13-15-37)21-6-4-3-5-7-21/h3-11,16,18,25H,12-15,17,33H2,1-2H3,(H,34,38)
• InChIKey: JRLOHZGILCOLBS-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	3.99
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-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 89455194) is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

What is the SMILES notation for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The canonical SMILES for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccc2)CC1)c1ccc(C(N)S(C)(=O)=O)c(F)c1.

What is the InChIKey of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The InChIKey is JRLOHZGILCOLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5O3S/c1-18(19-8-10-22(23(29)16-19)25(33)41(2,39)40)27(38)34-17-20-9-11-24(28(30,31)32)35-26(20)37-14-12-36(13-15-37)21-6-4-3-5-7-21/h3-11,16,18,25H,12-15,17,33H2,1-2H3,(H,34,38).

What are the key properties of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 593.65 g/mol, XLogP of 3.99, 8 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-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 89455194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).