N-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide

C15H20ClFN2O2 — CID 86771676

IUPACN-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(Cc2c(F)cccc2Cl)C[C@@H]1CO
InChIInChI=1S/C15H20ClFN2O2/c1-10(21)18-15-5-6-19(7-11(15)9-20)8-12-13(16)3-2-4-14(12)17/h2-4,11,15,20H,5-9H2,1H3,(H,18,21)/t11-,15-/m1/s1
InChIKeyUKDQFTLNIJHVEW-IAQYHMDHSA-N
MW314.79 g/mol
LogP1.80
Rot. Bonds4

About N-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide

N-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide (PubChem CID 86771676) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide
PubChem CID86771676
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC NameN-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(Cc2c(F)cccc2Cl)C[C@@H]1CO
InChIInChI=1S/C15H20ClFN2O2/c1-10(21)18-15-5-6-19(7-11(15)9-20)8-12-13(16)3-2-4-14(12)17/h2-4,11,15,20H,5-9H2,1H3,(H,18,21)/t11-,15-/m1/s1
InChIKeyUKDQFTLNIJHVEW-IAQYHMDHSA-N
XLogP1.80
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide (CID 86771676) is N-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide is CC(=O)N[C@@H]1CCN(Cc2c(F)cccc2Cl)C[C@@H]1CO.
What is the InChIKey of N-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide?
The InChIKey is UKDQFTLNIJHVEW-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-10(21)18-15-5-6-19(7-11(15)9-20)8-12-13(16)3-2-4-14(12)17/h2-4,11,15,20H,5-9H2,1H3,(H,18,21)/t11-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide?
N-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide has a molecular weight of 314.79 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 86771676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).