2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid

C24H29F2N3O3 — CID 11590395

IUPAC2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid
SMILESNc1ccc(CCNc2cc(F)c(C(=O)NC(CC3CCCCC3)C(=O)O)cc2F)cc1
InChIInChI=1S/C24H29F2N3O3/c25-19-14-21(28-11-10-15-6-8-17(27)9-7-15)20(26)13-18(19)23(30)29-22(24(31)32)12-16-4-2-1-3-5-16/h6-9,13-14,16,22,28H,1-5,10-12,27H2,(H,29,30)(H,31,32)
InChIKeyVFNKLMWZPGGFAO-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.36
Rot. Bonds9

About 2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid

2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 11590395) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is 2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid
PubChem CID11590395
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC Name2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid
SMILESNc1ccc(CCNc2cc(F)c(C(=O)NC(CC3CCCCC3)C(=O)O)cc2F)cc1
InChIInChI=1S/C24H29F2N3O3/c25-19-14-21(28-11-10-15-6-8-17(27)9-7-15)20(26)13-18(19)23(30)29-22(24(31)32)12-16-4-2-1-3-5-16/h6-9,13-14,16,22,28H,1-5,10-12,27H2,(H,29,30)(H,31,32)
InChIKeyVFNKLMWZPGGFAO-UHFFFAOYSA-N
XLogP4.36
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid (CID 11590395) is 2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid is Nc1ccc(CCNc2cc(F)c(C(=O)NC(CC3CCCCC3)C(=O)O)cc2F)cc1.
What is the InChIKey of 2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is VFNKLMWZPGGFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c25-19-14-21(28-11-10-15-6-8-17(27)9-7-15)20(26)13-18(19)23(30)29-22(24(31)32)12-16-4-2-1-3-5-16/h6-9,13-14,16,22,28H,1-5,10-12,27H2,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid?
2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 445.51 g/mol, XLogP of 4.36, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-aminophenyl)ethylamino]-2,5-difluorobenzoyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 11590395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).