3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide

C23H21F4N3O2S — CID 70663436

IUPAC3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(SCCN)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F4N3O2S/c1-30(20-13-29-7-5-18(20)19-4-3-16(24)12-21(19)32-2)22(31)14-9-15(23(25,26)27)11-17(10-14)33-8-6-28/h3-5,7,9-13H,6,8,28H2,1-2H3
InChIKeyQUUXQFBIEMJCTF-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.24
Rot. Bonds7

About 3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide

3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 70663436) has the molecular formula C23H21F4N3O2S and a molecular weight of 479.50 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID70663436
Molecular FormulaC23H21F4N3O2S
Molecular Weight479.50 g/mol
Exact Mass479.13
IUPAC Name3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(SCCN)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F4N3O2S/c1-30(20-13-29-7-5-18(20)19-4-3-16(24)12-21(19)32-2)22(31)14-9-15(23(25,26)27)11-17(10-14)33-8-6-28/h3-5,7,9-13H,6,8,28H2,1-2H3
InChIKeyQUUXQFBIEMJCTF-UHFFFAOYSA-N
XLogP5.24
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide 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 3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide (CID 70663436) is 3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide is COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(SCCN)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is QUUXQFBIEMJCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O2S/c1-30(20-13-29-7-5-18(20)19-4-3-16(24)12-21(19)32-2)22(31)14-9-15(23(25,26)27)11-17(10-14)33-8-6-28/h3-5,7,9-13H,6,8,28H2,1-2H3.
What are the key properties of 3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide?
3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 479.50 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 70663436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).