N-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C54H54ClF3N6O4 — CID 87727930

IUPACN-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1NC(=O)c1ccc(Cl)nc1.Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1NC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C27H28ClN3O2.C27H26F3N3O2/c1-2-21-8-9-22(17-24(21)30-26(32)23-10-11-25(28)29-18-23)27(33)31-14-12-20(13-15-31)16-19-6-4-3-5-7-19;1-18-7-8-21(16-23(18)32-25(34)22-9-10-24(31-17-22)27(28,29)30)26(35)33-13-11-20(12-14-33)15-19-5-3-2-4-6-19/h3-11,17-18,20H,2,12-16H2,1H3,(H,30,32);2-10,16-17,20H,11-15H2,1H3,(H,32,34)
InChIKeyVNRXTUUIFYUDMT-UHFFFAOYSA-N
MW943.51 g/mol
LogP11.40
Rot. Bonds11

About N-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 87727930) has the molecular formula C54H54ClF3N6O4 and a molecular weight of 943.51 g/mol. Its IUPAC name is N-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID87727930
Molecular FormulaC54H54ClF3N6O4
Molecular Weight943.51 g/mol
Exact Mass942.38
IUPAC NameN-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1NC(=O)c1ccc(Cl)nc1.Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1NC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C27H28ClN3O2.C27H26F3N3O2/c1-2-21-8-9-22(17-24(21)30-26(32)23-10-11-25(28)29-18-23)27(33)31-14-12-20(13-15-31)16-19-6-4-3-5-7-19;1-18-7-8-21(16-23(18)32-25(34)22-9-10-24(31-17-22)27(28,29)30)26(35)33-13-11-20(12-14-33)15-19-5-3-2-4-6-19/h3-11,17-18,20H,2,12-16H2,1H3,(H,30,32);2-10,16-17,20H,11-15H2,1H3,(H,32,34)
InChIKeyVNRXTUUIFYUDMT-UHFFFAOYSA-N
XLogP11.40
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.51
LogP ≤ 511.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 87727930) is N-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is CCc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1NC(=O)c1ccc(Cl)nc1.Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1NC(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is VNRXTUUIFYUDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2.C27H26F3N3O2/c1-2-21-8-9-22(17-24(21)30-26(32)23-10-11-25(28)29-18-23)27(33)31-14-12-20(13-15-31)16-19-6-4-3-5-7-19;1-18-7-8-21(16-23(18)32-25(34)22-9-10-24(31-17-22)27(28,29)30)26(35)33-13-11-20(12-14-33)15-19-5-3-2-4-6-19/h3-11,17-18,20H,2,12-16H2,1H3,(H,30,32);2-10,16-17,20H,11-15H2,1H3,(H,32,34).
What are the key properties of N-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 943.51 g/mol, XLogP of 11.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-benzylpiperidine-1-carbonyl)-2-ethylphenyl]-6-chloropyridine-3-carboxamide;N-[5-(4-benzylpiperidine-1-carbonyl)-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 87727930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).