N-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide

C29H32FN3O2S — CID 69208537

IUPACN-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2cccc(F)c2)CCN(CCC2c3ccccc3CCN2C(=O)c2ccsc2)CC1
InChIInChI=1S/C29H32FN3O2S/c1-21(34)31-29(24-6-4-7-25(30)19-24)12-16-32(17-13-29)14-10-27-26-8-3-2-5-22(26)9-15-33(27)28(35)23-11-18-36-20-23/h2-8,11,18-20,27H,9-10,12-17H2,1H3,(H,31,34)
InChIKeyHPOLLEOJOAVEPA-UHFFFAOYSA-N
MW505.66 g/mol
LogP5.14
Rot. Bonds6

About N-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide

N-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide (PubChem CID 69208537) has the molecular formula C29H32FN3O2S and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide
PubChem CID69208537
Molecular FormulaC29H32FN3O2S
Molecular Weight505.66 g/mol
Exact Mass505.22
IUPAC NameN-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2cccc(F)c2)CCN(CCC2c3ccccc3CCN2C(=O)c2ccsc2)CC1
InChIInChI=1S/C29H32FN3O2S/c1-21(34)31-29(24-6-4-7-25(30)19-24)12-16-32(17-13-29)14-10-27-26-8-3-2-5-22(26)9-15-33(27)28(35)23-11-18-36-20-23/h2-8,11,18-20,27H,9-10,12-17H2,1H3,(H,31,34)
InChIKeyHPOLLEOJOAVEPA-UHFFFAOYSA-N
XLogP5.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide 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-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide (CID 69208537) is N-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide is CC(=O)NC1(c2cccc(F)c2)CCN(CCC2c3ccccc3CCN2C(=O)c2ccsc2)CC1.
What is the InChIKey of N-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide?
The InChIKey is HPOLLEOJOAVEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2S/c1-21(34)31-29(24-6-4-7-25(30)19-24)12-16-32(17-13-29)14-10-27-26-8-3-2-5-22(26)9-15-33(27)28(35)23-11-18-36-20-23/h2-8,11,18-20,27H,9-10,12-17H2,1H3,(H,31,34).
What are the key properties of N-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide?
N-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide has a molecular weight of 505.66 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 69208537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).