N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide

C20H21ClF3NO2 — CID 69343094

IUPACN-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOC(C)(C)c1ccc(CNC(=O)Cc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C20H21ClF3NO2/c1-19(2,27-3)16-8-7-14(10-17(16)21)12-25-18(26)11-13-5-4-6-15(9-13)20(22,23)24/h4-10H,11-12H2,1-3H3,(H,25,26)
InChIKeyGFIUPEZCTHTGFB-UHFFFAOYSA-N
MW399.84 g/mol
LogP5.10
Rot. Bonds6

About N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 69343094) has the molecular formula C20H21ClF3NO2 and a molecular weight of 399.84 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID69343094
Molecular FormulaC20H21ClF3NO2
Molecular Weight399.84 g/mol
Exact Mass399.12
IUPAC NameN-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOC(C)(C)c1ccc(CNC(=O)Cc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C20H21ClF3NO2/c1-19(2,27-3)16-8-7-14(10-17(16)21)12-25-18(26)11-13-5-4-6-15(9-13)20(22,23)24/h4-10H,11-12H2,1-3H3,(H,25,26)
InChIKeyGFIUPEZCTHTGFB-UHFFFAOYSA-N
XLogP5.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.84
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 69343094) is N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide is COC(C)(C)c1ccc(CNC(=O)Cc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GFIUPEZCTHTGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO2/c1-19(2,27-3)16-8-7-14(10-17(16)21)12-25-18(26)11-13-5-4-6-15(9-13)20(22,23)24/h4-10H,11-12H2,1-3H3,(H,25,26).
What are the key properties of N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 399.84 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 69343094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).