2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide

C20H25F3N2OS — CID 19096191

IUPAC2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide
SMILESCNC(Cc1cc(C(F)(F)F)ccc1NC(=O)C(C)(C)C)c1sccc1C
InChIInChI=1S/C20H25F3N2OS/c1-12-8-9-27-17(12)16(24-5)11-13-10-14(20(21,22)23)6-7-15(13)25-18(26)19(2,3)4/h6-10,16,24H,11H2,1-5H3,(H,25,26)
InChIKeyCBIBWEMOLPFEHC-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.56
Rot. Bonds5

About 2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide

2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 19096191) has the molecular formula C20H25F3N2OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide
PubChem CID19096191
Molecular FormulaC20H25F3N2OS
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide
SMILESCNC(Cc1cc(C(F)(F)F)ccc1NC(=O)C(C)(C)C)c1sccc1C
InChIInChI=1S/C20H25F3N2OS/c1-12-8-9-27-17(12)16(24-5)11-13-10-14(20(21,22)23)6-7-15(13)25-18(26)19(2,3)4/h6-10,16,24H,11H2,1-5H3,(H,25,26)
InChIKeyCBIBWEMOLPFEHC-UHFFFAOYSA-N
XLogP5.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide (CID 19096191) is 2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide is CNC(Cc1cc(C(F)(F)F)ccc1NC(=O)C(C)(C)C)c1sccc1C.
What is the InChIKey of 2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is CBIBWEMOLPFEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2OS/c1-12-8-9-27-17(12)16(24-5)11-13-10-14(20(21,22)23)6-7-15(13)25-18(26)19(2,3)4/h6-10,16,24H,11H2,1-5H3,(H,25,26).
What are the key properties of 2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide?
2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 398.49 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 19096191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).