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

C20H20F4N4O3 — CID 59506254

IUPACN-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2cccc(OC(F)(F)C(F)F)c2)cc1
InChIInChI=1S/C20H20F4N4O3/c1-11(13-3-2-4-15(9-13)31-20(23,24)19(21)22)27-16(29)10-17(30)28-14-7-5-12(6-8-14)18(25)26/h2-9,11,19H,10H2,1H3,(H3,25,26)(H,27,29)(H,28,30)/t11-/m0/s1
InChIKeyDFXAOFDPQGONQX-NSHDSACASA-N
MW440.40 g/mol
LogP3.41
Rot. Bonds9

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

N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide (PubChem CID 59506254) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide
PubChem CID59506254
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2cccc(OC(F)(F)C(F)F)c2)cc1
InChIInChI=1S/C20H20F4N4O3/c1-11(13-3-2-4-15(9-13)31-20(23,24)19(21)22)27-16(29)10-17(30)28-14-7-5-12(6-8-14)18(25)26/h2-9,11,19H,10H2,1H3,(H3,25,26)(H,27,29)(H,28,30)/t11-/m0/s1
InChIKeyDFXAOFDPQGONQX-NSHDSACASA-N
XLogP3.41
TPSA117.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-tetrafluoroethoxy)phenyl]ethyl]propanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide (CID 59506254) is N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide is [H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2cccc(OC(F)(F)C(F)F)c2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide?
The InChIKey is DFXAOFDPQGONQX-NSHDSACASA-N. The full InChI is InChI=1S/C20H20F4N4O3/c1-11(13-3-2-4-15(9-13)31-20(23,24)19(21)22)27-16(29)10-17(30)28-14-7-5-12(6-8-14)18(25)26/h2-9,11,19H,10H2,1H3,(H3,25,26)(H,27,29)(H,28,30)/t11-/m0/s1.
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide?
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide has a molecular weight of 440.40 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide is sourced from PubChem (CID 59506254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).