N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid

C27H27F6N5O6S — CID 158720682

About N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid

N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid (PubChem CID 158720682) has the molecular formula C27H27F6N5O6S and a molecular weight of 663.60 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid
• PubChem CID: 158720682
• Molecular Formula: C27H27F6N5O6S
• Molecular Weight: 663.60 g/mol
• Exact Mass: 663.16
• IUPAC Name: N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid
• SMILES: C.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2ccc(S(=O)(=O)c3ccncc3)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C24H22F3N5O4S.C2HF3O2.CH4/c1-14(31-21(33)13-22(34)32-17-5-2-15(3-6-17)23(28)29)16-4-7-20(19(12-16)24(25,26)27)37(35,36)18-8-10-30-11-9-18;3-2(4,5)1(6)7;/h2-12,14H,13H2,1H3,(H3,28,29)(H,31,33)(H,32,34);(H,6,7);1H4/t14-;;/m0../s1
• InChIKey: DHXFWPNMWMVHEJ-UTLKBRERSA-N
• XLogP: 4.69
• TPSA: 192.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.60
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid (CID 158720682) is N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid is C.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2ccc(S(=O)(=O)c3ccncc3)c(C(F)(F)F)c2)cc1.

What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid?

The InChIKey is DHXFWPNMWMVHEJ-UTLKBRERSA-N. The full InChI is InChI=1S/C24H22F3N5O4S.C2HF3O2.CH4/c1-14(31-21(33)13-22(34)32-17-5-2-15(3-6-17)23(28)29)16-4-7-20(19(12-16)24(25,26)27)37(35,36)18-8-10-30-11-9-18;3-2(4,5)1(6)7;/h2-12,14H,13H2,1H3,(H3,28,29)(H,31,33)(H,32,34);(H,6,7);1H4/t14-;;/m0../s1.

What are the key properties of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid?

N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid has a molecular weight of 663.60 g/mol, XLogP of 4.69, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158720682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).