N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid

C38H48F6N6O5 — CID 20739852

IUPACN-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\C)N1CCC(CNC(=O)[C@@H](NC(=O)C(Cc2ccc(C3=NC(C)(C)ON3)cc2)c2cccc(C(F)(F)F)c2)C2CCCCC2)CC1
InChIInChI=1S/C36H47F3N6O3.C2HF3O2/c1-23(40)45-18-16-25(17-19-45)22-41-34(47)31(26-8-5-4-6-9-26)42-33(46)30(28-10-7-11-29(21-28)36(37,38)39)20-24-12-14-27(15-13-24)32-43-35(2,3)48-44-32;3-2(4,5)1(6)7/h7,10-15,21,25-26,30-31,40H,4-6,8-9,16-20,22H2,1-3H3,(H,41,47)(H,42,46)(H,43,44);(H,6,7)/b40-23+;/t30?,31-;/m0./s1
InChIKeyNRRQALGNXFWFNF-XMHVQIPBSA-N
MW782.83 g/mol
LogP6.57
Rot. Bonds10

About N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid

N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 20739852) has the molecular formula C38H48F6N6O5 and a molecular weight of 782.83 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID20739852
Molecular FormulaC38H48F6N6O5
Molecular Weight782.83 g/mol
Exact Mass782.36
IUPAC NameN-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\C)N1CCC(CNC(=O)[C@@H](NC(=O)C(Cc2ccc(C3=NC(C)(C)ON3)cc2)c2cccc(C(F)(F)F)c2)C2CCCCC2)CC1
InChIInChI=1S/C36H47F3N6O3.C2HF3O2/c1-23(40)45-18-16-25(17-19-45)22-41-34(47)31(26-8-5-4-6-9-26)42-33(46)30(28-10-7-11-29(21-28)36(37,38)39)20-24-12-14-27(15-13-24)32-43-35(2,3)48-44-32;3-2(4,5)1(6)7/h7,10-15,21,25-26,30-31,40H,4-6,8-9,16-20,22H2,1-3H3,(H,41,47)(H,42,46)(H,43,44);(H,6,7)/b40-23+;/t30?,31-;/m0./s1
InChIKeyNRRQALGNXFWFNF-XMHVQIPBSA-N
XLogP6.57
TPSA156.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.83
LogP ≤ 56.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid (CID 20739852) is N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\C)N1CCC(CNC(=O)[C@@H](NC(=O)C(Cc2ccc(C3=NC(C)(C)ON3)cc2)c2cccc(C(F)(F)F)c2)C2CCCCC2)CC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is NRRQALGNXFWFNF-XMHVQIPBSA-N. The full InChI is InChI=1S/C36H47F3N6O3.C2HF3O2/c1-23(40)45-18-16-25(17-19-45)22-41-34(47)31(26-8-5-4-6-9-26)42-33(46)30(28-10-7-11-29(21-28)36(37,38)39)20-24-12-14-27(15-13-24)32-43-35(2,3)48-44-32;3-2(4,5)1(6)7/h7,10-15,21,25-26,30-31,40H,4-6,8-9,16-20,22H2,1-3H3,(H,41,47)(H,42,46)(H,43,44);(H,6,7)/b40-23+;/t30?,31-;/m0./s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?
N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 782.83 g/mol, XLogP of 6.57, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20739852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).