4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide

C28H27F3N4O2S — CID 57386802

IUPAC4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
SMILESCC(Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H27F3N4O2S/c1-16(20-6-4-5-7-23(20)28(29,30)31)37-24-12-18(8-9-21(24)27(33)36)22-11-19(13-34-26(22)32)25-10-17(15-38-25)14-35(2)3/h4-13,15-16H,14H2,1-3H3,(H2,32,34)(H2,33,36)
InChIKeyDNZGEPPZYMAFLN-UHFFFAOYSA-N
MW540.61 g/mol
LogP6.38
Rot. Bonds8

About 4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide

4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide (PubChem CID 57386802) has the molecular formula C28H27F3N4O2S and a molecular weight of 540.61 g/mol. Its IUPAC name is 4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
PubChem CID57386802
Molecular FormulaC28H27F3N4O2S
Molecular Weight540.61 g/mol
Exact Mass540.18
IUPAC Name4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
SMILESCC(Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H27F3N4O2S/c1-16(20-6-4-5-7-23(20)28(29,30)31)37-24-12-18(8-9-21(24)27(33)36)22-11-19(13-34-26(22)32)25-10-17(15-38-25)14-35(2)3/h4-13,15-16H,14H2,1-3H3,(H2,32,34)(H2,33,36)
InChIKeyDNZGEPPZYMAFLN-UHFFFAOYSA-N
XLogP6.38
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]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 4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The IUPAC name of 4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide (CID 57386802) is 4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide.
What is the SMILES notation for 4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The canonical SMILES for 4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide is CC(Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The InChIKey is DNZGEPPZYMAFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2S/c1-16(20-6-4-5-7-23(20)28(29,30)31)37-24-12-18(8-9-21(24)27(33)36)22-11-19(13-34-26(22)32)25-10-17(15-38-25)14-35(2)3/h4-13,15-16H,14H2,1-3H3,(H2,32,34)(H2,33,36).
What are the key properties of 4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide has a molecular weight of 540.61 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[4-[(dimethylamino)methyl]thiophen-2-yl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide is sourced from PubChem (CID 57386802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).