methyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate

C21H22FN3O2 — CID 71460077

IUPACmethyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc(F)cc2)cc1)n1ccnc1
InChIInChI=1S/C21H22FN3O2/c1-21(2,20(26)27-3)19(25-13-12-23-14-25)15-4-8-17(9-5-15)24-18-10-6-16(22)7-11-18/h4-14,19,24H,1-3H3
InChIKeyJCSZGGFDFBJQKT-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.55
Rot. Bonds6

About methyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate

methyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate (PubChem CID 71460077) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is methyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate
PubChem CID71460077
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Namemethyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc(F)cc2)cc1)n1ccnc1
InChIInChI=1S/C21H22FN3O2/c1-21(2,20(26)27-3)19(25-13-12-23-14-25)15-4-8-17(9-5-15)24-18-10-6-16(22)7-11-18/h4-14,19,24H,1-3H3
InChIKeyJCSZGGFDFBJQKT-UHFFFAOYSA-N
XLogP4.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
CID 44547183
Fce 24265
CID 10475789
Methyl anti-3-(1h-1-imidazolyl)-3-[4-(2-naphthylamino)phenyl]-2-methylpropanoate
CID 44547030
Methyl syn-3-(1h-1-imidazolyl)-3-[4-(2-naphthylamino)phenyl]-2-methylpropanoate
CID 44547031
3-Imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoic acid
CID 44547182
Propan-2-yl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
CID 44547184
Butyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
CID 44547185
3-Imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-ylamino)-phenyl]-propionicAcid Methyl Ester
CID 44547336
Benzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
CID 44547475
Pentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
CID 44547476
3-Imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)-phenyl]-propionicAcid Methyl Ester
CID 54581365
4-(4-Imidazol-1-ylphenyl)butanoic acid;hydrochloride
CID 12870459

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate (CID 71460077) is methyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc(Nc2ccc(F)cc2)cc1)n1ccnc1.
What is the InChIKey of methyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
The InChIKey is JCSZGGFDFBJQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-21(2,20(26)27-3)19(25-13-12-23-14-25)15-4-8-17(9-5-15)24-18-10-6-16(22)7-11-18/h4-14,19,24H,1-3H3.
What are the key properties of methyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
methyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate has a molecular weight of 367.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-fluoroanilino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate is sourced from PubChem (CID 71460077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).