1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide

C23H27ClFN3O4 — CID 53011196

IUPAC1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
SMILESCOc1cc(OC)c(NC(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)cc1Cl
InChIInChI=1S/C23H27ClFN3O4/c1-23(21(29)26-13-15-5-7-16(25)8-6-15)9-4-10-28(14-23)22(30)27-18-11-17(24)19(31-2)12-20(18)32-3/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyAMXYFCFDEIQROL-UHFFFAOYSA-N
MW463.94 g/mol
LogP4.45
Rot. Bonds6

About 1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide

1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide (PubChem CID 53011196) has the molecular formula C23H27ClFN3O4 and a molecular weight of 463.94 g/mol. Its IUPAC name is 1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
PubChem CID53011196
Molecular FormulaC23H27ClFN3O4
Molecular Weight463.94 g/mol
Exact Mass463.17
IUPAC Name1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
SMILESCOc1cc(OC)c(NC(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)cc1Cl
InChIInChI=1S/C23H27ClFN3O4/c1-23(21(29)26-13-15-5-7-16(25)8-6-15)9-4-10-28(14-23)22(30)27-18-11-17(24)19(31-2)12-20(18)32-3/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyAMXYFCFDEIQROL-UHFFFAOYSA-N
XLogP4.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide?
The IUPAC name of 1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide (CID 53011196) is 1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide?
The canonical SMILES for 1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide is COc1cc(OC)c(NC(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)cc1Cl.
What is the InChIKey of 1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide?
The InChIKey is AMXYFCFDEIQROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O4/c1-23(21(29)26-13-15-5-7-16(25)8-6-15)9-4-10-28(14-23)22(30)27-18-11-17(24)19(31-2)12-20(18)32-3/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of 1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide?
1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide has a molecular weight of 463.94 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-chloro-2,4-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 53011196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).