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

C24H27F6N5O5 — CID 25165197

IUPACN-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(NCCOC)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H26F3N5O3.C2HF3O2/c1-13(15-5-8-18(28-9-10-33-2)17(11-15)22(23,24)25)29-19(31)12-20(32)30-16-6-3-14(4-7-16)21(26)27;3-2(4,5)1(6)7/h3-8,11,13,28H,9-10,12H2,1-2H3,(H3,26,27)(H,29,31)(H,30,32);(H,6,7)
InChIKeyJOMCUKORRYDKRB-UHFFFAOYSA-N
MW579.50 g/mol
LogP3.89
Rot. Bonds10

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

N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid (PubChem CID 25165197) has the molecular formula C24H27F6N5O5 and a molecular weight of 579.50 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
PubChem CID25165197
Molecular FormulaC24H27F6N5O5
Molecular Weight579.50 g/mol
Exact Mass579.19
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(NCCOC)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H26F3N5O3.C2HF3O2/c1-13(15-5-8-18(28-9-10-33-2)17(11-15)22(23,24)25)29-19(31)12-20(32)30-16-6-3-14(4-7-16)21(26)27;3-2(4,5)1(6)7/h3-8,11,13,28H,9-10,12H2,1-2H3,(H3,26,27)(H,29,31)(H,30,32);(H,6,7)
InChIKeyJOMCUKORRYDKRB-UHFFFAOYSA-N
XLogP3.89
TPSA166.63 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.50
LogP ≤ 53.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid (CID 25165197) is N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(NCCOC)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid?
The InChIKey is JOMCUKORRYDKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3.C2HF3O2/c1-13(15-5-8-18(28-9-10-33-2)17(11-15)22(23,24)25)29-19(31)12-20(32)30-16-6-3-14(4-7-16)21(26)27;3-2(4,5)1(6)7/h3-8,11,13,28H,9-10,12H2,1-2H3,(H3,26,27)(H,29,31)(H,30,32);(H,6,7).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid?
N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 579.50 g/mol, XLogP of 3.89, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25165197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).