N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide

C20H19F5N4O2 — CID 59506167

IUPACN-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2cccc(C(F)(F)C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19F5N4O2/c1-11(13-3-2-4-14(9-13)19(21,22)20(23,24)25)28-16(30)10-17(31)29-15-7-5-12(6-8-15)18(26)27/h2-9,11H,10H2,1H3,(H3,26,27)(H,28,30)(H,29,31)/t11-/m0/s1
InChIKeyCORMLLBFMYQRLH-NSHDSACASA-N
MW442.39 g/mol
LogP3.83
Rot. Bonds7

About N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide

N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide (PubChem CID 59506167) has the molecular formula C20H19F5N4O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide
PubChem CID59506167
Molecular FormulaC20H19F5N4O2
Molecular Weight442.39 g/mol
Exact Mass442.14
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2cccc(C(F)(F)C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19F5N4O2/c1-11(13-3-2-4-14(9-13)19(21,22)20(23,24)25)28-16(30)10-17(31)29-15-7-5-12(6-8-15)18(26)27/h2-9,11H,10H2,1H3,(H3,26,27)(H,28,30)(H,29,31)/t11-/m0/s1
InChIKeyCORMLLBFMYQRLH-NSHDSACASA-N
XLogP3.83
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide (CID 59506167) is N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide is [H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2cccc(C(F)(F)C(F)(F)F)c2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide?
The InChIKey is CORMLLBFMYQRLH-NSHDSACASA-N. The full InChI is InChI=1S/C20H19F5N4O2/c1-11(13-3-2-4-14(9-13)19(21,22)20(23,24)25)28-16(30)10-17(31)29-15-7-5-12(6-8-15)18(26)27/h2-9,11H,10H2,1H3,(H3,26,27)(H,28,30)(H,29,31)/t11-/m0/s1.
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide?
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide has a molecular weight of 442.39 g/mol, XLogP of 3.83, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide is sourced from PubChem (CID 59506167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).