4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide

C43H48FN3O3 — CID 59820205

IUPAC4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1cccc(C(=O)NC23CCC(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)(CC2)CC3)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C43H48FN3O3/c1-29-10-9-13-35(36(29)31-16-18-33(19-17-31)41(2,3)4)38(48)46-43-25-22-42(23-26-43,24-27-43)40(50)45-37(32-11-7-6-8-12-32)39(49)47(5)28-30-14-20-34(44)21-15-30/h6-21,37H,22-28H2,1-5H3,(H,45,50)(H,46,48)/t37-,42?,43?/m0/s1
InChIKeyVLQBWRAXFLAGRW-CWFKGWKDSA-N
MW673.87 g/mol
LogP8.44
Rot. Bonds9

About 4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 59820205) has the molecular formula C43H48FN3O3 and a molecular weight of 673.87 g/mol. Its IUPAC name is 4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID59820205
Molecular FormulaC43H48FN3O3
Molecular Weight673.87 g/mol
Exact Mass673.37
IUPAC Name4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1cccc(C(=O)NC23CCC(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)(CC2)CC3)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C43H48FN3O3/c1-29-10-9-13-35(36(29)31-16-18-33(19-17-31)41(2,3)4)38(48)46-43-25-22-42(23-26-43,24-27-43)40(50)45-37(32-11-7-6-8-12-32)39(49)47(5)28-30-14-20-34(44)21-15-30/h6-21,37H,22-28H2,1-5H3,(H,45,50)(H,46,48)/t37-,42?,43?/m0/s1
InChIKeyVLQBWRAXFLAGRW-CWFKGWKDSA-N
XLogP8.44
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.87
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide (CID 59820205) is 4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide is Cc1cccc(C(=O)NC23CCC(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)(CC2)CC3)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is VLQBWRAXFLAGRW-CWFKGWKDSA-N. The full InChI is InChI=1S/C43H48FN3O3/c1-29-10-9-13-35(36(29)31-16-18-33(19-17-31)41(2,3)4)38(48)46-43-25-22-42(23-26-43,24-27-43)40(50)45-37(32-11-7-6-8-12-32)39(49)47(5)28-30-14-20-34(44)21-15-30/h6-21,37H,22-28H2,1-5H3,(H,45,50)(H,46,48)/t37-,42?,43?/m0/s1.
What are the key properties of 4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 673.87 g/mol, XLogP of 8.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 59820205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).