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

C30H31F6N3O4 — CID 23648391

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C30H31F6N3O4/c31-29(32,33)21-8-4-7-20(18-21)25-13-14-26(42-25)28(41)39-24(17-19-5-2-1-3-6-19)27(40)38-16-15-37-22-9-11-23(12-10-22)43-30(34,35)36/h4,7-14,18-19,24,37H,1-3,5-6,15-17H2,(H,38,40)(H,39,41)/t24-/m0/s1
InChIKeyQNYDUYVPWWZGBS-DEOSSOPVSA-N
MW611.58 g/mol
LogP7.16
Rot. Bonds11

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

N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 23648391) has the molecular formula C30H31F6N3O4 and a molecular weight of 611.58 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID23648391
Molecular FormulaC30H31F6N3O4
Molecular Weight611.58 g/mol
Exact Mass611.22
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C30H31F6N3O4/c31-29(32,33)21-8-4-7-20(18-21)25-13-14-26(42-25)28(41)39-24(17-19-5-2-1-3-6-19)27(40)38-16-15-37-22-9-11-23(12-10-22)43-30(34,35)36/h4,7-14,18-19,24,37H,1-3,5-6,15-17H2,(H,38,40)(H,39,41)/t24-/m0/s1
InChIKeyQNYDUYVPWWZGBS-DEOSSOPVSA-N
XLogP7.16
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.58
LogP ≤ 57.16
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-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 23648391) is N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2cccc(C(F)(F)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-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is QNYDUYVPWWZGBS-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H31F6N3O4/c31-29(32,33)21-8-4-7-20(18-21)25-13-14-26(42-25)28(41)39-24(17-19-5-2-1-3-6-19)27(40)38-16-15-37-22-9-11-23(12-10-22)43-30(34,35)36/h4,7-14,18-19,24,37H,1-3,5-6,15-17H2,(H,38,40)(H,39,41)/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-(trifluoromethyl)phenyl]furan-2-carboxamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 611.58 g/mol, XLogP of 7.16, 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-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 23648391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).