5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide

C29H32FN3O2 — CID 4288926

IUPAC5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide
SMILESCCc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C29H32FN3O2/c1-3-21-4-8-23(9-5-21)28(34)32-25-12-13-27(33-16-14-20(2)15-17-33)26(18-25)29(35)31-19-22-6-10-24(30)11-7-22/h4-13,18,20H,3,14-17,19H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyKYQTXTNZLYXLSI-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.81
Rot. Bonds7

About 5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide

5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide (PubChem CID 4288926) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide.

Molecular Properties

Compound Name5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide
PubChem CID4288926
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide
SMILESCCc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C29H32FN3O2/c1-3-21-4-8-23(9-5-21)28(34)32-25-12-13-27(33-16-14-20(2)15-17-33)26(18-25)29(35)31-19-22-6-10-24(30)11-7-22/h4-13,18,20H,3,14-17,19H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyKYQTXTNZLYXLSI-UHFFFAOYSA-N
XLogP5.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-butoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide
CID 3526852
5-[(4-fluorobenzoyl)amino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 4587444
5-[(2,4-dimethoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide
CID 1054167
5-[(4-fluorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42757268
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide
CID 42663016
2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
CID 42678253
N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065616
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6255695
5-[(4-butylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 4207320
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98259516
N-[2-(diethylamino)ethyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide
CID 42757259

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide?
The IUPAC name of 5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide (CID 4288926) is 5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide.
What is the SMILES notation for 5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide?
The canonical SMILES for 5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide is CCc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide?
The InChIKey is KYQTXTNZLYXLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-3-21-4-8-23(9-5-21)28(34)32-25-12-13-27(33-16-14-20(2)15-17-33)26(18-25)29(35)31-19-22-6-10-24(30)11-7-22/h4-13,18,20H,3,14-17,19H2,1-2H3,(H,31,35)(H,32,34).
What are the key properties of 5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide?
5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide has a molecular weight of 473.59 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide is sourced from PubChem (CID 4288926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).