N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide

C25H24F3N5O3 — CID 59506214

IUPACN-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2ccc(OCc3ccncc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H24F3N5O3/c1-15(32-22(34)13-23(35)33-19-5-2-17(3-6-19)24(29)30)18-4-7-21(20(12-18)25(26,27)28)36-14-16-8-10-31-11-9-16/h2-12,15H,13-14H2,1H3,(H3,29,30)(H,32,34)(H,33,35)/t15-/m0/s1
InChIKeyHVFCYRDOQARANG-HNNXBMFYSA-N
MW499.49 g/mol
LogP4.17
Rot. Bonds9

About N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide

N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide (PubChem CID 59506214) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
PubChem CID59506214
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2ccc(OCc3ccncc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H24F3N5O3/c1-15(32-22(34)13-23(35)33-19-5-2-17(3-6-19)24(29)30)18-4-7-21(20(12-18)25(26,27)28)36-14-16-8-10-31-11-9-16/h2-12,15H,13-14H2,1H3,(H3,29,30)(H,32,34)(H,33,35)/t15-/m0/s1
InChIKeyHVFCYRDOQARANG-HNNXBMFYSA-N
XLogP4.17
TPSA130.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506134
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506151
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
CID 162305560
N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506153
ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate
CID 59506164
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid
CID 158720682
N'-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 68743788
N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506210
N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide
CID 59506301
N-(4-carbamimidoylphenyl)-N'-[1-[4-[(2-ethoxy-4-pyridinyl)sulfonyl]-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
CID 159316615
N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506236
N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506256

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide (CID 59506214) is N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide is [H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2ccc(OCc3ccncc3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
The InChIKey is HVFCYRDOQARANG-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-15(32-22(34)13-23(35)33-19-5-2-17(3-6-19)24(29)30)18-4-7-21(20(12-18)25(26,27)28)36-14-16-8-10-31-11-9-16/h2-12,15H,13-14H2,1H3,(H3,29,30)(H,32,34)(H,33,35)/t15-/m0/s1.
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide has a molecular weight of 499.49 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide is sourced from PubChem (CID 59506214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).