methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate

C22H22F3N3O2 — CID 71452888

IUPACmethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc(C(F)(F)F)cc2)cc1)n1ccnc1
InChIInChI=1S/C22H22F3N3O2/c1-21(2,20(29)30-3)19(28-13-12-26-14-28)15-4-8-17(9-5-15)27-18-10-6-16(7-11-18)22(23,24)25/h4-14,19,27H,1-3H3
InChIKeyOHMKSXJKGQBWMU-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.43
Rot. Bonds6

About methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate

methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate (PubChem CID 71452888) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate
PubChem CID71452888
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Namemethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc(C(F)(F)F)cc2)cc1)n1ccnc1
InChIInChI=1S/C22H22F3N3O2/c1-21(2,20(29)30-3)19(28-13-12-26-14-28)15-4-8-17(9-5-15)27-18-10-6-16(7-11-18)22(23,24)25/h4-14,19,27H,1-3H3
InChIKeyOHMKSXJKGQBWMU-UHFFFAOYSA-N
XLogP5.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazole-1-carboxamide
CID 81258195
ethane;4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 144664157
(2S)-2-methoxy-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 97052451
methyl (3S)-3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171242862
2-methoxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 18709942
N-propan-2-yl-5-[4-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 109179578
(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate
CID 160817658
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-[imidazol-1-yl(pyridin-4-yl)methyl]phenyl]urea
CID 91047795
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
ethyl 2-fluoro-2-imidazol-1-ylacetate
CID 79885931
2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]propanamide
CID 47054929
(2R)-2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]propanamide
CID 94441337

Frequently Asked Questions

What is the IUPAC name of methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate?
The IUPAC name of methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate (CID 71452888) is methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate.
What is the SMILES notation for methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate?
The canonical SMILES for methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate is COC(=O)C(C)(C)C(c1ccc(Nc2ccc(C(F)(F)F)cc2)cc1)n1ccnc1.
What is the InChIKey of methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate?
The InChIKey is OHMKSXJKGQBWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-21(2,20(29)30-3)19(28-13-12-26-14-28)15-4-8-17(9-5-15)27-18-10-6-16(7-11-18)22(23,24)25/h4-14,19,27H,1-3H3.
What are the key properties of methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate?
methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate has a molecular weight of 417.43 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate is sourced from PubChem (CID 71452888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).