N-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide

C34H39FN2O5 — CID 67671038

IUPACN-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide
SMILESCCN(C(=O)c1cccc(COC2CCCCO2)c1N1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1OC
InChIInChI=1S/C34H39FN2O5/c1-3-37(29-11-4-5-12-30(29)40-2)34(39)28-10-8-9-26(23-42-31-13-6-7-22-41-31)32(28)36-20-18-25(19-21-36)33(38)24-14-16-27(35)17-15-24/h4-5,8-12,14-17,25,31H,3,6-7,13,18-23H2,1-2H3
InChIKeyFIOYIOJDJNIYKT-UHFFFAOYSA-N
MW574.69 g/mol
LogP6.64
Rot. Bonds10

About N-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide

N-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide (PubChem CID 67671038) has the molecular formula C34H39FN2O5 and a molecular weight of 574.69 g/mol. Its IUPAC name is N-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide.

Molecular Properties

Compound NameN-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide
PubChem CID67671038
Molecular FormulaC34H39FN2O5
Molecular Weight574.69 g/mol
Exact Mass574.28
IUPAC NameN-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide
SMILESCCN(C(=O)c1cccc(COC2CCCCO2)c1N1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1OC
InChIInChI=1S/C34H39FN2O5/c1-3-37(29-11-4-5-12-30(29)40-2)34(39)28-10-8-9-26(23-42-31-13-6-7-22-41-31)32(28)36-20-18-25(19-21-36)33(38)24-14-16-27(35)17-15-24/h4-5,8-12,14-17,25,31H,3,6-7,13,18-23H2,1-2H3
InChIKeyFIOYIOJDJNIYKT-UHFFFAOYSA-N
XLogP6.64
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide?
The IUPAC name of N-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide (CID 67671038) is N-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide.
What is the SMILES notation for N-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide?
The canonical SMILES for N-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide is CCN(C(=O)c1cccc(COC2CCCCO2)c1N1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1OC.
What is the InChIKey of N-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide?
The InChIKey is FIOYIOJDJNIYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN2O5/c1-3-37(29-11-4-5-12-30(29)40-2)34(39)28-10-8-9-26(23-42-31-13-6-7-22-41-31)32(28)36-20-18-25(19-21-36)33(38)24-14-16-27(35)17-15-24/h4-5,8-12,14-17,25,31H,3,6-7,13,18-23H2,1-2H3.
What are the key properties of N-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide?
N-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide has a molecular weight of 574.69 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)-3-(oxan-2-yloxymethyl)benzamide is sourced from PubChem (CID 67671038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).