N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide

C27H32FN3O4 — CID 3243021

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4ccccc4F)oc3C)CC2)cc1OC
InChIInChI=1S/C27H32FN3O4/c1-18-23(30-27(35-18)21-6-4-5-7-22(21)28)17-31-14-11-20(12-15-31)26(32)29-13-10-19-8-9-24(33-2)25(16-19)34-3/h4-9,16,20H,10-15,17H2,1-3H3,(H,29,32)
InChIKeyYIEARLMMTQQPAD-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.38
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 3243021) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
PubChem CID3243021
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4ccccc4F)oc3C)CC2)cc1OC
InChIInChI=1S/C27H32FN3O4/c1-18-23(30-27(35-18)21-6-4-5-7-22(21)28)17-31-14-11-20(12-15-31)26(32)29-13-10-19-8-9-24(33-2)25(16-19)34-3/h4-9,16,20H,10-15,17H2,1-3H3,(H,29,32)
InChIKeyYIEARLMMTQQPAD-UHFFFAOYSA-N
XLogP4.38
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (CID 3243021) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4ccccc4F)oc3C)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The InChIKey is YIEARLMMTQQPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-18-23(30-27(35-18)21-6-4-5-7-22(21)28)17-31-14-11-20(12-15-31)26(32)29-13-10-19-8-9-24(33-2)25(16-19)34-3/h4-9,16,20H,10-15,17H2,1-3H3,(H,29,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 481.57 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 3243021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).