N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide

C23H28F3N3O4 — CID 11419952

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccco1
InChIInChI=1S/C23H28F3N3O4/c24-23(25,26)33-18-10-8-17(9-11-18)27-12-13-28-21(30)19(15-16-5-2-1-3-6-16)29-22(31)20-7-4-14-32-20/h4,7-11,14,16,19,27H,1-3,5-6,12-13,15H2,(H,28,30)(H,29,31)/t19-/m0/s1
InChIKeyICZBEHKZUOAGHK-IBGZPJMESA-N
MW467.49 g/mol
LogP4.48
Rot. Bonds10

About N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide

N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide (PubChem CID 11419952) has the molecular formula C23H28F3N3O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide
PubChem CID11419952
Molecular FormulaC23H28F3N3O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccco1
InChIInChI=1S/C23H28F3N3O4/c24-23(25,26)33-18-10-8-17(9-11-18)27-12-13-28-21(30)19(15-16-5-2-1-3-6-16)29-22(31)20-7-4-14-32-20/h4,7-11,14,16,19,27H,1-3,5-6,12-13,15H2,(H,28,30)(H,29,31)/t19-/m0/s1
InChIKeyICZBEHKZUOAGHK-IBGZPJMESA-N
XLogP4.48
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide (CID 11419952) is N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide is O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccco1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide?
The InChIKey is ICZBEHKZUOAGHK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28F3N3O4/c24-23(25,26)33-18-10-8-17(9-11-18)27-12-13-28-21(30)19(15-16-5-2-1-3-6-16)29-22(31)20-7-4-14-32-20/h4,7-11,14,16,19,27H,1-3,5-6,12-13,15H2,(H,28,30)(H,29,31)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 11419952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).