3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide

C26H32BrF3N2O2 — CID 162549067

IUPAC3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCC(Cc1cccc(C(=O)NCC(F)(F)F)c1)N1CCC(Cc2cc(OC)ccc2Br)CC1
InChIInChI=1S/C26H32BrF3N2O2/c1-3-22(15-19-5-4-6-20(14-19)25(33)31-17-26(28,29)30)32-11-9-18(10-12-32)13-21-16-23(34-2)7-8-24(21)27/h4-8,14,16,18,22H,3,9-13,15,17H2,1-2H3,(H,31,33)
InChIKeyNYNZTTJJEPWHNR-UHFFFAOYSA-N
MW541.45 g/mol
LogP6.03
Rot. Bonds9

About 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide

3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 162549067) has the molecular formula C26H32BrF3N2O2 and a molecular weight of 541.45 g/mol. Its IUPAC name is 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID162549067
Molecular FormulaC26H32BrF3N2O2
Molecular Weight541.45 g/mol
Exact Mass540.16
IUPAC Name3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCC(Cc1cccc(C(=O)NCC(F)(F)F)c1)N1CCC(Cc2cc(OC)ccc2Br)CC1
InChIInChI=1S/C26H32BrF3N2O2/c1-3-22(15-19-5-4-6-20(14-19)25(33)31-17-26(28,29)30)32-11-9-18(10-12-32)13-21-16-23(34-2)7-8-24(21)27/h4-8,14,16,18,22H,3,9-13,15,17H2,1-2H3,(H,31,33)
InChIKeyNYNZTTJJEPWHNR-UHFFFAOYSA-N
XLogP6.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 162549067) is 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide is CCC(Cc1cccc(C(=O)NCC(F)(F)F)c1)N1CCC(Cc2cc(OC)ccc2Br)CC1.
What is the InChIKey of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is NYNZTTJJEPWHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrF3N2O2/c1-3-22(15-19-5-4-6-20(14-19)25(33)31-17-26(28,29)30)32-11-9-18(10-12-32)13-21-16-23(34-2)7-8-24(21)27/h4-8,14,16,18,22H,3,9-13,15,17H2,1-2H3,(H,31,33).
What are the key properties of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide?
3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 541.45 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 162549067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).