4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide

C26H33FN4O2 — CID 55796387

IUPAC4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)NC3CCN(Cc4cccc(C)c4)CC3)CC2)c(F)c1
InChIInChI=1S/C26H33FN4O2/c1-19-4-3-5-21(16-19)18-29-10-8-23(9-11-29)28-26(33)31-14-12-30(13-15-31)25-7-6-22(20(2)32)17-24(25)27/h3-7,16-17,23H,8-15,18H2,1-2H3,(H,28,33)
InChIKeyXEYGZBWMZRKCHX-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.83
Rot. Bonds5

About 4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide

4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide (PubChem CID 55796387) 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-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
PubChem CID55796387
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Name4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)NC3CCN(Cc4cccc(C)c4)CC3)CC2)c(F)c1
InChIInChI=1S/C26H33FN4O2/c1-19-4-3-5-21(16-19)18-29-10-8-23(9-11-29)28-26(33)31-14-12-30(13-15-31)25-7-6-22(20(2)32)17-24(25)27/h3-7,16-17,23H,8-15,18H2,1-2H3,(H,28,33)
InChIKeyXEYGZBWMZRKCHX-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-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
CID 55796259
1-[3-fluoro-4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 18098126
2-(4-fluorophenyl)sulfanyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetamide
CID 55745273
methyl 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
CID 26382410
1-(4-hydroxycyclohexyl)-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]urea
CID 110892524
4-(2-chlorophenyl)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
CID 60543998
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155
4-(4-acetyl-2-fluorophenyl)-N-prop-2-ynylpiperazine-1-carboxamide
CID 17445710
N-cyclopropyl-4-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 113075398
N-(3-acetamidophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106879
2-fluoro-N-[1-[[3-(3-methylphenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134800198
4-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 55845430

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide (CID 55796387) is 4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide is CC(=O)c1ccc(N2CCN(C(=O)NC3CCN(Cc4cccc(C)c4)CC3)CC2)c(F)c1.
What is the InChIKey of 4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide?
The InChIKey is XEYGZBWMZRKCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-19-4-3-5-21(16-19)18-29-10-8-23(9-11-29)28-26(33)31-14-12-30(13-15-31)25-7-6-22(20(2)32)17-24(25)27/h3-7,16-17,23H,8-15,18H2,1-2H3,(H,28,33).
What are the key properties of 4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide?
4-(4-acetyl-2-fluorophenyl)-N-[1-[(3-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-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 55796387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).