ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate

C34H40Cl2N2O3 — CID 22995651

IUPACethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
SMILESCCOC(=O)CC(CC)(CCCN1CCC(NC(=O)c2cc(Cl)ccc2-c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C34H40Cl2N2O3/c1-3-34(24-32(39)41-4-2,26-9-6-5-7-10-26)19-8-20-38-21-17-29(18-22-38)37-33(40)31-23-28(36)15-16-30(31)25-11-13-27(35)14-12-25/h5-7,9-16,23,29H,3-4,8,17-22,24H2,1-2H3,(H,37,40)
InChIKeyPCSHIUCPAQZYBA-UHFFFAOYSA-N
MW595.61 g/mol
LogP7.94
Rot. Bonds12

About ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate

ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate (PubChem CID 22995651) has the molecular formula C34H40Cl2N2O3 and a molecular weight of 595.61 g/mol. Its IUPAC name is ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate.

Molecular Properties

Compound Nameethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
PubChem CID22995651
Molecular FormulaC34H40Cl2N2O3
Molecular Weight595.61 g/mol
Exact Mass594.24
IUPAC Nameethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
SMILESCCOC(=O)CC(CC)(CCCN1CCC(NC(=O)c2cc(Cl)ccc2-c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C34H40Cl2N2O3/c1-3-34(24-32(39)41-4-2,26-9-6-5-7-10-26)19-8-20-38-21-17-29(18-22-38)37-33(40)31-23-28(36)15-16-30(31)25-11-13-27(35)14-12-25/h5-7,9-16,23,29H,3-4,8,17-22,24H2,1-2H3,(H,37,40)
InChIKeyPCSHIUCPAQZYBA-UHFFFAOYSA-N
XLogP7.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate with MolForge

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Related Compounds

methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
CID 22995732
methyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate
CID 22995585
butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995586
propan-2-yl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate
CID 22995579
6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid
CID 70132830
methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995521
propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995714
propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995548
propyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995694
methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995602
methyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995535
3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoic acid
CID 22995528

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate?
The IUPAC name of ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate (CID 22995651) is ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate.
What is the SMILES notation for ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate?
The canonical SMILES for ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate is CCOC(=O)CC(CC)(CCCN1CCC(NC(=O)c2cc(Cl)ccc2-c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate?
The InChIKey is PCSHIUCPAQZYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2N2O3/c1-3-34(24-32(39)41-4-2,26-9-6-5-7-10-26)19-8-20-38-21-17-29(18-22-38)37-33(40)31-23-28(36)15-16-30(31)25-11-13-27(35)14-12-25/h5-7,9-16,23,29H,3-4,8,17-22,24H2,1-2H3,(H,37,40).
What are the key properties of ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate?
ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate has a molecular weight of 595.61 g/mol, XLogP of 7.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate is sourced from PubChem (CID 22995651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).