methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate

C34H32F3N3O3 — CID 58741353

IUPACmethyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1)N1CCC(Nc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C34H32F3N3O3/c1-43-33(42)31(24-7-3-2-4-8-24)40-21-19-28(20-22-40)38-26-15-17-27(18-16-26)39-32(41)30-10-6-5-9-29(30)23-11-13-25(14-12-23)34(35,36)37/h2-18,28,31,38H,19-22H2,1H3,(H,39,41)
InChIKeyYMNXFOJDKWUORN-UHFFFAOYSA-N
MW587.64 g/mol
LogP7.42
Rot. Bonds8

About methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate

methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate (PubChem CID 58741353) has the molecular formula C34H32F3N3O3 and a molecular weight of 587.64 g/mol. Its IUPAC name is methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate
PubChem CID58741353
Molecular FormulaC34H32F3N3O3
Molecular Weight587.64 g/mol
Exact Mass587.24
IUPAC Namemethyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1)N1CCC(Nc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C34H32F3N3O3/c1-43-33(42)31(24-7-3-2-4-8-24)40-21-19-28(20-22-40)38-26-15-17-27(18-16-26)39-32(41)30-10-6-5-9-29(30)23-11-13-25(14-12-23)34(35,36)37/h2-18,28,31,38H,19-22H2,1H3,(H,39,41)
InChIKeyYMNXFOJDKWUORN-UHFFFAOYSA-N
XLogP7.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate (CID 58741353) is methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate is COC(=O)C(c1ccccc1)N1CCC(Nc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate?
The InChIKey is YMNXFOJDKWUORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O3/c1-43-33(42)31(24-7-3-2-4-8-24)40-21-19-28(20-22-40)38-26-15-17-27(18-16-26)39-32(41)30-10-6-5-9-29(30)23-11-13-25(14-12-23)34(35,36)37/h2-18,28,31,38H,19-22H2,1H3,(H,39,41).
What are the key properties of methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate?
methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate has a molecular weight of 587.64 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate is sourced from PubChem (CID 58741353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).