N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide

C33H33BrF3N3O2S — CID 144942935

IUPACN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cc2ccc(-c3ccccc3C(F)(F)F)cc2s1
InChIInChI=1S/C33H33BrF3N3O2S/c34-28-17-21(5-8-29(28)42-25-9-13-38-14-10-25)20-40-15-11-24(12-16-40)39-32(41)31-19-23-7-6-22(18-30(23)43-31)26-3-1-2-4-27(26)33(35,36)37/h1-8,17-19,24-25,38H,9-16,20H2,(H,39,41)
InChIKeyQFAYRQWOUJLDFT-UHFFFAOYSA-N
MW672.61 g/mol
LogP7.87
Rot. Bonds7

About N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 144942935) has the molecular formula C33H33BrF3N3O2S and a molecular weight of 672.61 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID144942935
Molecular FormulaC33H33BrF3N3O2S
Molecular Weight672.61 g/mol
Exact Mass671.14
IUPAC NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cc2ccc(-c3ccccc3C(F)(F)F)cc2s1
InChIInChI=1S/C33H33BrF3N3O2S/c34-28-17-21(5-8-29(28)42-25-9-13-38-14-10-25)20-40-15-11-24(12-16-40)39-32(41)31-19-23-7-6-22(18-30(23)43-31)26-3-1-2-4-27(26)33(35,36)37/h1-8,17-19,24-25,38H,9-16,20H2,(H,39,41)
InChIKeyQFAYRQWOUJLDFT-UHFFFAOYSA-N
XLogP7.87
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.61
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide (CID 144942935) is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide is O=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cc2ccc(-c3ccccc3C(F)(F)F)cc2s1.
What is the InChIKey of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QFAYRQWOUJLDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrF3N3O2S/c34-28-17-21(5-8-29(28)42-25-9-13-38-14-10-25)20-40-15-11-24(12-16-40)39-32(41)31-19-23-7-6-22(18-30(23)43-31)26-3-1-2-4-27(26)33(35,36)37/h1-8,17-19,24-25,38H,9-16,20H2,(H,39,41).
What are the key properties of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 672.61 g/mol, XLogP of 7.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 144942935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).