methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate

C35H41F3N2O3 — CID 22995521

IUPACmethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
SMILESCCC(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)(CC(=O)OC)c1ccccc1
InChIInChI=1S/C35H41F3N2O3/c1-3-34(25-32(41)43-2,27-11-5-4-6-12-27)21-9-10-22-40-23-19-29(20-24-40)39-33(42)31-14-8-7-13-30(31)26-15-17-28(18-16-26)35(36,37)38/h4-8,11-18,29H,3,9-10,19-25H2,1-2H3,(H,39,42)
InChIKeyIOFWRLRBLOJKOI-UHFFFAOYSA-N
MW594.72 g/mol
LogP7.65
Rot. Bonds12

About methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate

methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate (PubChem CID 22995521) has the molecular formula C35H41F3N2O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
PubChem CID22995521
Molecular FormulaC35H41F3N2O3
Molecular Weight594.72 g/mol
Exact Mass594.31
IUPAC Namemethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
SMILESCCC(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)(CC(=O)OC)c1ccccc1
InChIInChI=1S/C35H41F3N2O3/c1-3-34(25-32(41)43-2,27-11-5-4-6-12-27)21-9-10-22-40-23-19-29(20-24-40)39-33(42)31-14-8-7-13-30(31)26-15-17-28(18-16-26)35(36,37)38/h4-8,11-18,29H,3,9-10,19-25H2,1-2H3,(H,39,42)
InChIKeyIOFWRLRBLOJKOI-UHFFFAOYSA-N
XLogP7.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate with MolForge

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Related Compounds

methyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995535
methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995602
butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995586
methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995675
propyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995694
methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
CID 22995732
propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995714
ethyl 3-methyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995560
propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995548
2-ethoxyethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 70027950
3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoic acid
CID 22995528
ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
CID 22995651

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate?
The IUPAC name of methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate (CID 22995521) is methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate.
What is the SMILES notation for methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate?
The canonical SMILES for methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate is CCC(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)(CC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate?
The InChIKey is IOFWRLRBLOJKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N2O3/c1-3-34(25-32(41)43-2,27-11-5-4-6-12-27)21-9-10-22-40-23-19-29(20-24-40)39-33(42)31-14-8-7-13-30(31)26-15-17-28(18-16-26)35(36,37)38/h4-8,11-18,29H,3,9-10,19-25H2,1-2H3,(H,39,42).
What are the key properties of methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate?
methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate has a molecular weight of 594.72 g/mol, XLogP of 7.65, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate is sourced from PubChem (CID 22995521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).