N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide

C25H29FN2O2 — CID 23723359

IUPACN-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide
SMILESCN(C(=O)c1cccc(C#CC(C)(C)O)c1)C1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C25H29FN2O2/c1-25(2,30)14-13-19-8-6-10-20(16-19)24(29)27(3)22-11-7-15-28(18-22)17-21-9-4-5-12-23(21)26/h4-6,8-10,12,16,22,30H,7,11,15,17-18H2,1-3H3
InChIKeyKDXAVSNSNMLCRO-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.68
Rot. Bonds4

About N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide

N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide (PubChem CID 23723359) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide
PubChem CID23723359
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC NameN-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide
SMILESCN(C(=O)c1cccc(C#CC(C)(C)O)c1)C1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C25H29FN2O2/c1-25(2,30)14-13-19-8-6-10-20(16-19)24(29)27(3)22-11-7-15-28(18-22)17-21-9-4-5-12-23(21)26/h4-6,8-10,12,16,22,30H,7,11,15,17-18H2,1-3H3
InChIKeyKDXAVSNSNMLCRO-UHFFFAOYSA-N
XLogP3.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide (CID 23723359) is N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide is CN(C(=O)c1cccc(C#CC(C)(C)O)c1)C1CCCN(Cc2ccccc2F)C1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide?
The InChIKey is KDXAVSNSNMLCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-25(2,30)14-13-19-8-6-10-20(16-19)24(29)27(3)22-11-7-15-28(18-22)17-21-9-4-5-12-23(21)26/h4-6,8-10,12,16,22,30H,7,11,15,17-18H2,1-3H3.
What are the key properties of N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide?
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide has a molecular weight of 408.52 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide is sourced from PubChem (CID 23723359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).