N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide

C25H29ClF2N2O2S — CID 45174135

IUPACN-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C25H29ClF2N2O2S/c1-29(24(31)11-14-33-2)23(15-17-3-6-20(27)7-4-17)18-9-12-30(13-10-18)25(32)21-16-19(26)5-8-22(21)28/h3-8,16,18,23H,9-15H2,1-2H3
InChIKeyNVEWZEIBFCZOCN-UHFFFAOYSA-N
MW495.04 g/mol
LogP5.29
Rot. Bonds8

About N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide

N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide (PubChem CID 45174135) has the molecular formula C25H29ClF2N2O2S and a molecular weight of 495.04 g/mol. Its IUPAC name is N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
PubChem CID45174135
Molecular FormulaC25H29ClF2N2O2S
Molecular Weight495.04 g/mol
Exact Mass494.16
IUPAC NameN-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C25H29ClF2N2O2S/c1-29(24(31)11-14-33-2)23(15-17-3-6-20(27)7-4-17)18-9-12-30(13-10-18)25(32)21-16-19(26)5-8-22(21)28/h3-8,16,18,23H,9-15H2,1-2H3
InChIKeyNVEWZEIBFCZOCN-UHFFFAOYSA-N
XLogP5.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide 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-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide (CID 45174135) is N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide is CSCCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?
The InChIKey is NVEWZEIBFCZOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N2O2S/c1-29(24(31)11-14-33-2)23(15-17-3-6-20(27)7-4-17)18-9-12-30(13-10-18)25(32)21-16-19(26)5-8-22(21)28/h3-8,16,18,23H,9-15H2,1-2H3.
What are the key properties of N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?
N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide has a molecular weight of 495.04 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 45174135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).