N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide

C29H31F4N3O4 — CID 11387421

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2cccc(F)c2)o1
InChIInChI=1S/C29H31F4N3O4/c30-21-8-4-7-20(18-21)25-13-14-26(39-25)28(38)36-24(17-19-5-2-1-3-6-19)27(37)35-16-15-34-22-9-11-23(12-10-22)40-29(31,32)33/h4,7-14,18-19,24,34H,1-3,5-6,15-17H2,(H,35,37)(H,36,38)/t24-/m0/s1
InChIKeyQTNUFQXBWVAUMR-DEOSSOPVSA-N
MW561.58 g/mol
LogP6.28
Rot. Bonds11

About N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide

N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide (PubChem CID 11387421) has the molecular formula C29H31F4N3O4 and a molecular weight of 561.58 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
PubChem CID11387421
Molecular FormulaC29H31F4N3O4
Molecular Weight561.58 g/mol
Exact Mass561.23
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2cccc(F)c2)o1
InChIInChI=1S/C29H31F4N3O4/c30-21-8-4-7-20(18-21)25-13-14-26(39-25)28(38)36-24(17-19-5-2-1-3-6-19)27(37)35-16-15-34-22-9-11-23(12-10-22)40-29(31,32)33/h4,7-14,18-19,24,34H,1-3,5-6,15-17H2,(H,35,37)(H,36,38)/t24-/m0/s1
InChIKeyQTNUFQXBWVAUMR-DEOSSOPVSA-N
XLogP6.28
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 56.28
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]-5-(3-fluorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide (CID 11387421) is N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide is O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2cccc(F)c2)o1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
The InChIKey is QTNUFQXBWVAUMR-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31F4N3O4/c30-21-8-4-7-20(18-21)25-13-14-26(39-25)28(38)36-24(17-19-5-2-1-3-6-19)27(37)35-16-15-34-22-9-11-23(12-10-22)40-29(31,32)33/h4,7-14,18-19,24,34H,1-3,5-6,15-17H2,(H,35,37)(H,36,38)/t24-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide has a molecular weight of 561.58 g/mol, XLogP of 6.28, 11 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]-5-(3-fluorophenyl)furan-2-carboxamide is sourced from PubChem (CID 11387421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).