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

C25H24F3N5O3 — CID 68743788

IUPACN'-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(N(C(=O)CC(N)=O)[C@@H](C)c2ccc(OCc3ccncc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H24F3N5O3/c1-15(33(23(35)13-22(29)34)19-5-2-17(3-6-19)24(30)31)18-4-7-21(20(12-18)25(26,27)28)36-14-16-8-10-32-11-9-16/h2-12,15H,13-14H2,1H3,(H2,29,34)(H3,30,31)/t15-/m0/s1
InChIKeyCZBNYCXRPNXUJD-HNNXBMFYSA-N
MW499.49 g/mol
LogP3.93
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 68743788) 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 CID68743788
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(N(C(=O)CC(N)=O)[C@@H](C)c2ccc(OCc3ccncc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H24F3N5O3/c1-15(33(23(35)13-22(29)34)19-5-2-17(3-6-19)24(30)31)18-4-7-21(20(12-18)25(26,27)28)36-14-16-8-10-32-11-9-16/h2-12,15H,13-14H2,1H3,(H2,29,34)(H3,30,31)/t15-/m0/s1
InChIKeyCZBNYCXRPNXUJD-HNNXBMFYSA-N
XLogP3.93
TPSA135.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.93
H-Bond Donors ≤ 53
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'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506214
3-methoxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 82253528
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
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride
CID 69291847
ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate
CID 59506164
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
CID 162305560
N'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide
CID 174591565
N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506153
4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 115468119
2-(pyridin-4-ylmethoxy)benzenecarboximidamide
CID 24702540
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123

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 68743788) 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(N(C(=O)CC(N)=O)[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 CZBNYCXRPNXUJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-15(33(23(35)13-22(29)34)19-5-2-17(3-6-19)24(30)31)18-4-7-21(20(12-18)25(26,27)28)36-14-16-8-10-32-11-9-16/h2-12,15H,13-14H2,1H3,(H2,29,34)(H3,30,31)/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 3.93, 9 rotatable bonds, 3 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 68743788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).