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

C23H28F3N3O4 — CID 11305867

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-3-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccoc1
InChIInChI=1S/C23H28F3N3O4/c24-23(25,26)33-19-8-6-18(7-9-19)27-11-12-28-22(31)20(14-16-4-2-1-3-5-16)29-21(30)17-10-13-32-15-17/h6-10,13,15-16,20,27H,1-5,11-12,14H2,(H,28,31)(H,29,30)/t20-/m0/s1
InChIKeyWYNXACPMFXNYKR-FQEVSTJZSA-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-3-carboxamide

N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-3-carboxamide (PubChem CID 11305867) 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-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-3-carboxamide
PubChem CID11305867
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-3-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccoc1
InChIInChI=1S/C23H28F3N3O4/c24-23(25,26)33-19-8-6-18(7-9-19)27-11-12-28-22(31)20(14-16-4-2-1-3-5-16)29-21(30)17-10-13-32-15-17/h6-10,13,15-16,20,27H,1-5,11-12,14H2,(H,28,31)(H,29,30)/t20-/m0/s1
InChIKeyWYNXACPMFXNYKR-FQEVSTJZSA-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

Arylaminoethyl amide deriv. 17
CID 11419952
Arylaminoethyl amide deriv. 23
CID 23648396
1-[1-(Furan-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696183
8-(2-methylfuran-3-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72376214
1-[1-(2-Methylfuran-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118409089
1-[1-(2-Methylfuran-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 118409140
(2S)-4-methyl-2-[(3-methylphenyl)formamido]-N-(2-{[4-(trifluoromethoxy)phenyl]amino}ethyl)pentanamide
CID 23648346
(2S)-3-cyclohexyl-2-(oxolan-3-ylformamido)-N-(2-{[4-(trifluoromethoxy)phenyl]amino}ethyl)propanamide
CID 23648393
(2S)-2-amino-N-{4-[4-(furan-3-yl)phenoxy]phenyl}pentanediamide
CID 24901629
2-methyl-N-(4-phenylmethoxyphenyl)furan-3-carboxamide
CID 800833
N-[4-(benzyloxy)phenyl]-2,5-dimethyl-3-furamide
CID 1247120
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-2,5-dimethylfuran-3-carboxamide
CID 2558565

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-3-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-3-carboxamide (CID 11305867) is N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-3-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-3-carboxamide is O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccoc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-3-carboxamide?
The InChIKey is WYNXACPMFXNYKR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28F3N3O4/c24-23(25,26)33-19-8-6-18(7-9-19)27-11-12-28-22(31)20(14-16-4-2-1-3-5-16)29-21(30)17-10-13-32-15-17/h6-10,13,15-16,20,27H,1-5,11-12,14H2,(H,28,31)(H,29,30)/t20-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-3-carboxamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]furan-3-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-3-carboxamide is sourced from PubChem (CID 11305867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).