ethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate

C27H26Cl3N3O3 — CID 68935710

IUPACethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CC[C@@H](N(C)C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)nc1
InChIInChI=1S/C27H26Cl3N3O3/c1-3-36-27(35)19-7-11-25(31-15-19)33-13-12-24(21(16-33)18-6-10-22(29)23(30)14-18)32(2)26(34)17-4-8-20(28)9-5-17/h4-11,14-15,21,24H,3,12-13,16H2,1-2H3/t21-,24+/m0/s1
InChIKeyONNTUOYVMRTQIA-XUZZJYLKSA-N
MW546.88 g/mol
LogP6.35
Rot. Bonds6

About ethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate

ethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 68935710) has the molecular formula C27H26Cl3N3O3 and a molecular weight of 546.88 g/mol. Its IUPAC name is ethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate
PubChem CID68935710
Molecular FormulaC27H26Cl3N3O3
Molecular Weight546.88 g/mol
Exact Mass545.10
IUPAC Nameethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CC[C@@H](N(C)C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)nc1
InChIInChI=1S/C27H26Cl3N3O3/c1-3-36-27(35)19-7-11-25(31-15-19)33-13-12-24(21(16-33)18-6-10-22(29)23(30)14-18)32(2)26(34)17-4-8-20(28)9-5-17/h4-11,14-15,21,24H,3,12-13,16H2,1-2H3/t21-,24+/m0/s1
InChIKeyONNTUOYVMRTQIA-XUZZJYLKSA-N
XLogP6.35
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate (CID 68935710) is ethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CC[C@@H](N(C)C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)nc1.
What is the InChIKey of ethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is ONNTUOYVMRTQIA-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H26Cl3N3O3/c1-3-36-27(35)19-7-11-25(31-15-19)33-13-12-24(21(16-33)18-6-10-22(29)23(30)14-18)32(2)26(34)17-4-8-20(28)9-5-17/h4-11,14-15,21,24H,3,12-13,16H2,1-2H3/t21-,24+/m0/s1.
What are the key properties of ethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate?
ethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 546.88 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 68935710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).