N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide

C20H25ClF3N5OS — CID 3232001

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
SMILESCCSc1nnc(C2CCCN(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2)n1CC
InChIInChI=1S/C20H25ClF3N5OS/c1-3-29-18(26-27-19(29)31-4-2)13-6-5-9-28(11-13)12-17(30)25-16-10-14(20(22,23)24)7-8-15(16)21/h7-8,10,13H,3-6,9,11-12H2,1-2H3,(H,25,30)
InChIKeyNFVJNJQRWPQVOA-UHFFFAOYSA-N
MW475.97 g/mol
LogP4.90
Rot. Bonds7

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide (PubChem CID 3232001) has the molecular formula C20H25ClF3N5OS and a molecular weight of 475.97 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
PubChem CID3232001
Molecular FormulaC20H25ClF3N5OS
Molecular Weight475.97 g/mol
Exact Mass475.14
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
SMILESCCSc1nnc(C2CCCN(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2)n1CC
InChIInChI=1S/C20H25ClF3N5OS/c1-3-29-18(26-27-19(29)31-4-2)13-6-5-9-28(11-13)12-17(30)25-16-10-14(20(22,23)24)7-8-15(16)21/h7-8,10,13H,3-6,9,11-12H2,1-2H3,(H,25,30)
InChIKeyNFVJNJQRWPQVOA-UHFFFAOYSA-N
XLogP4.90
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-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-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide (CID 3232001) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide is CCSc1nnc(C2CCCN(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2)n1CC.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide?
The InChIKey is NFVJNJQRWPQVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF3N5OS/c1-3-29-18(26-27-19(29)31-4-2)13-6-5-9-28(11-13)12-17(30)25-16-10-14(20(22,23)24)7-8-15(16)21/h7-8,10,13H,3-6,9,11-12H2,1-2H3,(H,25,30).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide has a molecular weight of 475.97 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 3232001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).