2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate

C40H41F3N2O5 — CID 59128011

IUPAC2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate
SMILESO=C(Nc1ccc(N2CCC(C(C(=O)OCCOC3CCCCO3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H41F3N2O5/c41-40(42,43)31-15-13-28(14-16-31)34-10-4-5-11-35(34)38(46)44-32-17-19-33(20-18-32)45-23-21-30(22-24-45)37(29-8-2-1-3-9-29)39(47)50-27-26-49-36-12-6-7-25-48-36/h1-5,8-11,13-20,30,36-37H,6-7,12,21-27H2,(H,44,46)
InChIKeyMETXCPILJCSWHH-UHFFFAOYSA-N
MW686.77 g/mol
LogP8.71
Rot. Bonds11

About 2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate

2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate (PubChem CID 59128011) has the molecular formula C40H41F3N2O5 and a molecular weight of 686.77 g/mol. Its IUPAC name is 2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate
PubChem CID59128011
Molecular FormulaC40H41F3N2O5
Molecular Weight686.77 g/mol
Exact Mass686.30
IUPAC Name2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate
SMILESO=C(Nc1ccc(N2CCC(C(C(=O)OCCOC3CCCCO3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H41F3N2O5/c41-40(42,43)31-15-13-28(14-16-31)34-10-4-5-11-35(34)38(46)44-32-17-19-33(20-18-32)45-23-21-30(22-24-45)37(29-8-2-1-3-9-29)39(47)50-27-26-49-36-12-6-7-25-48-36/h1-5,8-11,13-20,30,36-37H,6-7,12,21-27H2,(H,44,46)
InChIKeyMETXCPILJCSWHH-UHFFFAOYSA-N
XLogP8.71
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
CID 59127999
ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741368
dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate
CID 59127956
N-(cyclohexylmethyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazine-1-carboxamide
CID 59446808
ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate
CID 58869909
N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741445
ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate
CID 11192887
N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774065
ethyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 20773908
methyl (2R)-2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 56842069
N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20773998
(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

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate?
The IUPAC name of 2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate (CID 59128011) is 2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for 2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate?
The canonical SMILES for 2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate is O=C(Nc1ccc(N2CCC(C(C(=O)OCCOC3CCCCO3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate?
The InChIKey is METXCPILJCSWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N2O5/c41-40(42,43)31-15-13-28(14-16-31)34-10-4-5-11-35(34)38(46)44-32-17-19-33(20-18-32)45-23-21-30(22-24-45)37(29-8-2-1-3-9-29)39(47)50-27-26-49-36-12-6-7-25-48-36/h1-5,8-11,13-20,30,36-37H,6-7,12,21-27H2,(H,44,46).
What are the key properties of 2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate?
2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate has a molecular weight of 686.77 g/mol, XLogP of 8.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 59128011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).