2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide

C22H26ClF3N2O3 — CID 4833577

IUPAC2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide
SMILESCOc1ccc(CN(C)C(=O)C(Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)cc1OC
InChIInChI=1S/C22H26ClF3N2O3/c1-13(2)20(27-17-8-7-15(11-16(17)23)22(24,25)26)21(29)28(3)12-14-6-9-18(30-4)19(10-14)31-5/h6-11,13,20,27H,12H2,1-5H3
InChIKeyDBJRCFNUMFIJET-UHFFFAOYSA-N
MW458.91 g/mol
LogP5.47
Rot. Bonds8

About 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide

2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide (PubChem CID 4833577) has the molecular formula C22H26ClF3N2O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide
PubChem CID4833577
Molecular FormulaC22H26ClF3N2O3
Molecular Weight458.91 g/mol
Exact Mass458.16
IUPAC Name2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide
SMILESCOc1ccc(CN(C)C(=O)C(Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)cc1OC
InChIInChI=1S/C22H26ClF3N2O3/c1-13(2)20(27-17-8-7-15(11-16(17)23)22(24,25)26)21(29)28(3)12-14-6-9-18(30-4)19(10-14)31-5/h6-11,13,20,27H,12H2,1-5H3
InChIKeyDBJRCFNUMFIJET-UHFFFAOYSA-N
XLogP5.47
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide with MolForge

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Related Compounds

(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
CID 51927564
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
CID 137269196
2-[2-chloro-4-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 63668275
(2S,3S)-2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylpentanamide
CID 61164051
(2S)-2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylpentanamide
CID 61174257
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42911485
N-[(3-chloro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115140765
2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4833414
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 99954741
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide
CID 42706026
3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
CID 55234535

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide (CID 4833577) is 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide is COc1ccc(CN(C)C(=O)C(Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)cc1OC.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide?
The InChIKey is DBJRCFNUMFIJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N2O3/c1-13(2)20(27-17-8-7-15(11-16(17)23)22(24,25)26)21(29)28(3)12-14-6-9-18(30-4)19(10-14)31-5/h6-11,13,20,27H,12H2,1-5H3.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide?
2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide has a molecular weight of 458.91 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 4833577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).