N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide

C35H41Cl2N3O2 — CID 71717901

IUPACN-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide
SMILES[3H]c1cccc(C2(N(C)C(C)=O)CCN(CCC[C@]3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccccc4)C3)CC2)c1
InChIInChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1/i7T
InChIKeyDZOJBGLFWINFBF-YMLTZNMGSA-N
MW608.65 g/mol
LogP7.42
Rot. Bonds8

About N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide

N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide (PubChem CID 71717901) has the molecular formula C35H41Cl2N3O2 and a molecular weight of 608.65 g/mol. Its IUPAC name is N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide
PubChem CID71717901
Molecular FormulaC35H41Cl2N3O2
Molecular Weight608.65 g/mol
Exact Mass607.27
IUPAC NameN-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide
SMILES[3H]c1cccc(C2(N(C)C(C)=O)CCN(CCC[C@]3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccccc4)C3)CC2)c1
InChIInChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1/i7T
InChIKeyDZOJBGLFWINFBF-YMLTZNMGSA-N
XLogP7.42
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide 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-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide (CID 71717901) is N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide is [3H]c1cccc(C2(N(C)C(C)=O)CCN(CCC[C@]3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccccc4)C3)CC2)c1.
What is the InChIKey of N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide?
The InChIKey is DZOJBGLFWINFBF-YMLTZNMGSA-N. The full InChI is InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1/i7T.
What are the key properties of N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide?
N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide has a molecular weight of 608.65 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 71717901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).