N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide

C22H25Br2FN2O — CID 10481500

IUPACN-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide
SMILESCC(c1cc(Br)cc(Br)c1)N(C)C(=O)CC1(c2ccc(F)cc2)CCNCC1
InChIInChI=1S/C22H25Br2FN2O/c1-15(16-11-18(23)13-19(24)12-16)27(2)21(28)14-22(7-9-26-10-8-22)17-3-5-20(25)6-4-17/h3-6,11-13,15,26H,7-10,14H2,1-2H3
InChIKeyKIVIARGCODRSTP-UHFFFAOYSA-N
MW512.26 g/mol
LogP5.58
Rot. Bonds5

About N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide

N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide (PubChem CID 10481500) has the molecular formula C22H25Br2FN2O and a molecular weight of 512.26 g/mol. Its IUPAC name is N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide
PubChem CID10481500
Molecular FormulaC22H25Br2FN2O
Molecular Weight512.26 g/mol
Exact Mass510.03
IUPAC NameN-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide
SMILESCC(c1cc(Br)cc(Br)c1)N(C)C(=O)CC1(c2ccc(F)cc2)CCNCC1
InChIInChI=1S/C22H25Br2FN2O/c1-15(16-11-18(23)13-19(24)12-16)27(2)21(28)14-22(7-9-26-10-8-22)17-3-5-20(25)6-4-17/h3-6,11-13,15,26H,7-10,14H2,1-2H3
InChIKeyKIVIARGCODRSTP-UHFFFAOYSA-N
XLogP5.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.26
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide (CID 10481500) is N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide is CC(c1cc(Br)cc(Br)c1)N(C)C(=O)CC1(c2ccc(F)cc2)CCNCC1.
What is the InChIKey of N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide?
The InChIKey is KIVIARGCODRSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Br2FN2O/c1-15(16-11-18(23)13-19(24)12-16)27(2)21(28)14-22(7-9-26-10-8-22)17-3-5-20(25)6-4-17/h3-6,11-13,15,26H,7-10,14H2,1-2H3.
What are the key properties of N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide?
N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide has a molecular weight of 512.26 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 10481500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).