ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate

C35H38F3N3O4 — CID 11192887

IUPACethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)CC1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C35H38F3N3O4/c1-2-45-34(44)31-9-5-6-20-41(31)32(42)23-24-18-21-40(22-19-24)28-16-14-27(15-17-28)39-33(43)30-8-4-3-7-29(30)25-10-12-26(13-11-25)35(36,37)38/h3-4,7-8,10-17,24,31H,2,5-6,9,18-23H2,1H3,(H,39,43)
InChIKeyMITMWOFBELWKOL-UHFFFAOYSA-N
MW621.70 g/mol
LogP7.18
Rot. Bonds8

About ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate

ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate (PubChem CID 11192887) has the molecular formula C35H38F3N3O4 and a molecular weight of 621.70 g/mol. Its IUPAC name is ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate
PubChem CID11192887
Molecular FormulaC35H38F3N3O4
Molecular Weight621.70 g/mol
Exact Mass621.28
IUPAC Nameethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)CC1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C35H38F3N3O4/c1-2-45-34(44)31-9-5-6-20-41(31)32(42)23-24-18-21-40(22-19-24)28-16-14-27(15-17-28)39-33(43)30-8-4-3-7-29(30)25-10-12-26(13-11-25)35(36,37)38/h3-4,7-8,10-17,24,31H,2,5-6,9,18-23H2,1H3,(H,39,43)
InChIKeyMITMWOFBELWKOL-UHFFFAOYSA-N
XLogP7.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate
CID 58869909
ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741368
N-(cyclohexylmethyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazine-1-carboxamide
CID 59446808
ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate
CID 66677097
ethyl 2-[[2-[1-[4-[[2-oxo-1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]amino]phenyl]piperidin-4-yl]acetyl]amino]acetate
CID 143062875
methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
CID 59127999
2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate
CID 59128011
(2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid
CID 58869882
dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate
CID 59127956
ethyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 20773908
N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91268853
N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741445

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate (CID 11192887) is ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)CC1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate?
The InChIKey is MITMWOFBELWKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N3O4/c1-2-45-34(44)31-9-5-6-20-41(31)32(42)23-24-18-21-40(22-19-24)28-16-14-27(15-17-28)39-33(43)30-8-4-3-7-29(30)25-10-12-26(13-11-25)35(36,37)38/h3-4,7-8,10-17,24,31H,2,5-6,9,18-23H2,1H3,(H,39,43).
What are the key properties of ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate?
ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate has a molecular weight of 621.70 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 11192887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).