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

C24H22F3N5O4S — CID 59506153

IUPACN-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)c3ccncc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H22F3N5O4S/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/h2-12,14H,13H2,1H3,(H3,28,29)(H,31,33)(H,32,34)
InChIKeyOKQVHNYNZRCSPO-UHFFFAOYSA-N
MW533.53 g/mol
LogP3.42
Rot. Bonds8

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

N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide (PubChem CID 59506153) has the molecular formula C24H22F3N5O4S and a molecular weight of 533.53 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
PubChem CID59506153
Molecular FormulaC24H22F3N5O4S
Molecular Weight533.53 g/mol
Exact Mass533.13
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)c3ccncc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H22F3N5O4S/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/h2-12,14H,13H2,1H3,(H3,28,29)(H,31,33)(H,32,34)
InChIKeyOKQVHNYNZRCSPO-UHFFFAOYSA-N
XLogP3.42
TPSA155.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid
CID 158720682
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'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506214
N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide
CID 59506301
N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506236
N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506210
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'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506256
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
CID 162305560
ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate
CID 59506164
N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid
CID 159814552

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide (CID 59506153) is N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide is [H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)c3ccncc3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
The InChIKey is OKQVHNYNZRCSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4S/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/h2-12,14H,13H2,1H3,(H3,28,29)(H,31,33)(H,32,34).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide has a molecular weight of 533.53 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide is sourced from PubChem (CID 59506153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).