N-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide

C25H33FN2O2 — CID 78135022

IUPACN-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide
SMILESCCCOc1ccc(C2CCN(c3ccc(C(C)NC(C)=O)cc3F)CC2)c(C)c1
InChIInChI=1S/C25H33FN2O2/c1-5-14-30-22-7-8-23(17(2)15-22)20-10-12-28(13-11-20)25-9-6-21(16-24(25)26)18(3)27-19(4)29/h6-9,15-16,18,20H,5,10-14H2,1-4H3,(H,27,29)
InChIKeyOYRKMTAUBDYCIR-UHFFFAOYSA-N
MW412.55 g/mol
LogP5.50
Rot. Bonds7

About N-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide

N-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide (PubChem CID 78135022) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide
PubChem CID78135022
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC NameN-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide
SMILESCCCOc1ccc(C2CCN(c3ccc(C(C)NC(C)=O)cc3F)CC2)c(C)c1
InChIInChI=1S/C25H33FN2O2/c1-5-14-30-22-7-8-23(17(2)15-22)20-10-12-28(13-11-20)25-9-6-21(16-24(25)26)18(3)27-19(4)29/h6-9,15-16,18,20H,5,10-14H2,1-4H3,(H,27,29)
InChIKeyOYRKMTAUBDYCIR-UHFFFAOYSA-N
XLogP5.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide (CID 78135022) is N-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide is CCCOc1ccc(C2CCN(c3ccc(C(C)NC(C)=O)cc3F)CC2)c(C)c1.
What is the InChIKey of N-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide?
The InChIKey is OYRKMTAUBDYCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-5-14-30-22-7-8-23(17(2)15-22)20-10-12-28(13-11-20)25-9-6-21(16-24(25)26)18(3)27-19(4)29/h6-9,15-16,18,20H,5,10-14H2,1-4H3,(H,27,29).
What are the key properties of N-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide?
N-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide has a molecular weight of 412.55 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-4-[4-(2-methyl-4-propoxyphenyl)piperidin-1-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 78135022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).