methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate

C34H38F4N2O3 — CID 22995602

IUPACmethyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
SMILESCCC(CCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)(CC(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C34H38F4N2O3/c1-3-33(23-31(41)43-2,25-13-15-27(35)16-14-25)19-6-20-40-21-17-28(18-22-40)39-32(42)30-8-5-4-7-29(30)24-9-11-26(12-10-24)34(36,37)38/h4-5,7-16,28H,3,6,17-23H2,1-2H3,(H,39,42)
InChIKeyDDYHMOSDJYUYNK-UHFFFAOYSA-N
MW598.68 g/mol
LogP7.40
Rot. Bonds11

About methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate

methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate (PubChem CID 22995602) has the molecular formula C34H38F4N2O3 and a molecular weight of 598.68 g/mol. Its IUPAC name is methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
PubChem CID22995602
Molecular FormulaC34H38F4N2O3
Molecular Weight598.68 g/mol
Exact Mass598.28
IUPAC Namemethyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
SMILESCCC(CCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)(CC(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C34H38F4N2O3/c1-3-33(23-31(41)43-2,25-13-15-27(35)16-14-25)19-6-20-40-21-17-28(18-22-40)39-32(42)30-8-5-4-7-29(30)24-9-11-26(12-10-24)34(36,37)38/h4-5,7-16,28H,3,6,17-23H2,1-2H3,(H,39,42)
InChIKeyDDYHMOSDJYUYNK-UHFFFAOYSA-N
XLogP7.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate with MolForge

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Related Compounds

methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995521
methyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995535
butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995586
propyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995694
methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995675
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
3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoic acid
CID 22995528
N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949097
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
ethyl 3-methyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995560

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
The IUPAC name of methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate (CID 22995602) is methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate.
What is the SMILES notation for methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
The canonical SMILES for methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate is CCC(CCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)(CC(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
The InChIKey is DDYHMOSDJYUYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4N2O3/c1-3-33(23-31(41)43-2,25-13-15-27(35)16-14-25)19-6-20-40-21-17-28(18-22-40)39-32(42)30-8-5-4-7-29(30)24-9-11-26(12-10-24)34(36,37)38/h4-5,7-16,28H,3,6,17-23H2,1-2H3,(H,39,42).
What are the key properties of methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate has a molecular weight of 598.68 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate is sourced from PubChem (CID 22995602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).