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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Related Compounds

JW 55
CID 2946601
4-Fluorofuranyl fentanyl
CID 91825762
Arylaminoethyl amide deriv. 18
CID 11305867
Arylaminoethyl amide deriv. 15
CID 11387421
Arylaminoethyl amide, 20
CID 11649751
Arylaminoethyl amide deriv. 14
CID 23648391
Arylaminoethyl amide deriv. 21
CID 23648394
Arylaminoethyl amide deriv. 22
CID 23648395
Furan-2-carboxamide deriv., 5
CID 44236892
N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-5-methylfuran-2-carboxamide
CID 44236893
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]furan-2-carboxamide
CID 10735128
8-(furan-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72376215

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).