4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide

C26H33FN4O2 — CID 55796259

IUPAC4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)NC3CCN(Cc4ccccc4C)CC3)CC2)c(F)c1
InChIInChI=1S/C26H33FN4O2/c1-19-5-3-4-6-22(19)18-29-11-9-23(10-12-29)28-26(33)31-15-13-30(14-16-31)25-8-7-21(20(2)32)17-24(25)27/h3-8,17,23H,9-16,18H2,1-2H3,(H,28,33)
InChIKeyBSQQHGPZEBHCLB-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.83
Rot. Bonds5

About 4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide

4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide (PubChem CID 55796259) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
PubChem CID55796259
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Name4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)NC3CCN(Cc4ccccc4C)CC3)CC2)c(F)c1
InChIInChI=1S/C26H33FN4O2/c1-19-5-3-4-6-22(19)18-29-11-9-23(10-12-29)28-26(33)31-15-13-30(14-16-31)25-8-7-21(20(2)32)17-24(25)27/h3-8,17,23H,9-16,18H2,1-2H3,(H,28,33)
InChIKeyBSQQHGPZEBHCLB-UHFFFAOYSA-N
XLogP3.83
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
CID 55796387
4-(3-hydroxyphenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
CID 112835200
5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122122094
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-azaspiro[2.5]octane-5-carboxamide
CID 126785841
4-(4-acetyl-2-fluorophenyl)-N-prop-2-ynylpiperazine-1-carboxamide
CID 17445710
4-(4-acetyl-2-fluorophenyl)-N-(2-chlorophenyl)piperazine-1-carboxamide
CID 51250482
N-cycloheptyl-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107381
2-acetamido-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propanamide
CID 87020158
4-(4-acetyl-2-fluorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperazine-1-carboxamide
CID 112837390
4-(2-chlorophenyl)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
CID 60543998
methyl 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
CID 26382410
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-anilinoethanone;dihydrochloride
CID 119836972

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide (CID 55796259) is 4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide is CC(=O)c1ccc(N2CCN(C(=O)NC3CCN(Cc4ccccc4C)CC3)CC2)c(F)c1.
What is the InChIKey of 4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide?
The InChIKey is BSQQHGPZEBHCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-19-5-3-4-6-22(19)18-29-11-9-23(10-12-29)28-26(33)31-15-13-30(14-16-31)25-8-7-21(20(2)32)17-24(25)27/h3-8,17,23H,9-16,18H2,1-2H3,(H,28,33).
What are the key properties of 4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide?
4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide has a molecular weight of 452.57 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 55796259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).