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

C29H31FN2O4 — CID 22357038

IUPAC2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide
SMILESCCc1c(C(=O)Nc2ccccc2OC)ccc(CO)c1N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H31FN2O4/c1-3-23-24(29(35)31-25-6-4-5-7-26(25)36-2)13-10-21(18-33)27(23)32-16-14-20(15-17-32)28(34)19-8-11-22(30)12-9-19/h4-13,20,33H,3,14-18H2,1-2H3,(H,31,35)
InChIKeyFADVZWJZUROTJU-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.24
Rot. Bonds8

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

2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide (PubChem CID 22357038) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide
PubChem CID22357038
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Name2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide
SMILESCCc1c(C(=O)Nc2ccccc2OC)ccc(CO)c1N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H31FN2O4/c1-3-23-24(29(35)31-25-6-4-5-7-26(25)36-2)13-10-21(18-33)27(23)32-16-14-20(15-17-32)28(34)19-8-11-22(30)12-9-19/h4-13,20,33H,3,14-18H2,1-2H3,(H,31,35)
InChIKeyFADVZWJZUROTJU-UHFFFAOYSA-N
XLogP5.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide (CID 22357038) is 2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide is CCc1c(C(=O)Nc2ccccc2OC)ccc(CO)c1N1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide?
The InChIKey is FADVZWJZUROTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-3-23-24(29(35)31-25-6-4-5-7-26(25)36-2)13-10-21(18-33)27(23)32-16-14-20(15-17-32)28(34)19-8-11-22(30)12-9-19/h4-13,20,33H,3,14-18H2,1-2H3,(H,31,35).
What are the key properties of 2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide?
2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide has a molecular weight of 490.58 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 22357038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).