methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate

C34H32F3N3O3 — CID 20773935

IUPACmethyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C)c2)CC1
InChIInChI=1S/C34H32F3N3O3/c1-23-22-27(39-18-20-40(21-19-39)31(33(42)43-2)25-8-4-3-5-9-25)16-17-30(23)38-32(41)29-11-7-6-10-28(29)24-12-14-26(15-13-24)34(35,36)37/h3-17,22,31H,18-21H2,1-2H3,(H,38,41)
InChIKeyZRPCNLSZONQNKD-UHFFFAOYSA-N
MW587.64 g/mol
LogP6.97
Rot. Bonds7

About methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate

methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 20773935) has the molecular formula C34H32F3N3O3 and a molecular weight of 587.64 g/mol. Its IUPAC name is methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID20773935
Molecular FormulaC34H32F3N3O3
Molecular Weight587.64 g/mol
Exact Mass587.24
IUPAC Namemethyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C)c2)CC1
InChIInChI=1S/C34H32F3N3O3/c1-23-22-27(39-18-20-40(21-19-39)31(33(42)43-2)25-8-4-3-5-9-25)16-17-30(23)38-32(41)29-11-7-6-10-28(29)24-12-14-26(15-13-24)34(35,36)37/h3-17,22,31H,18-21H2,1-2H3,(H,38,41)
InChIKeyZRPCNLSZONQNKD-UHFFFAOYSA-N
XLogP6.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate with MolForge

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Related Compounds

methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 20773934
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774040
methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
CID 22499399
N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774065
methyl (2R)-2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 56842069
methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate
CID 58741353
N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20773998
methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666631
(2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid
CID 150996120
N-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 2121231
ethyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 20773908
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774054

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate (CID 20773935) is methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C)c2)CC1.
What is the InChIKey of methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is ZRPCNLSZONQNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O3/c1-23-22-27(39-18-20-40(21-19-39)31(33(42)43-2)25-8-4-3-5-9-25)16-17-30(23)38-32(41)29-11-7-6-10-28(29)24-12-14-26(15-13-24)34(35,36)37/h3-17,22,31H,18-21H2,1-2H3,(H,38,41).
What are the key properties of methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate?
methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 587.64 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 20773935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).