ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate

C17H18F5N3O2 — CID 167494720

IUPACethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate
SMILESCCOC(=O)C(F)(F)CNCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C17H18F5N3O2/c1-3-27-15(26)16(18,19)10-23-8-11-4-6-12(7-5-11)14-24-13(9-25(14)2)17(20,21)22/h4-7,9,23H,3,8,10H2,1-2H3
InChIKeyHTYZZWUYZBAHLM-UHFFFAOYSA-N
MW391.34 g/mol
LogP3.39
Rot. Bonds7

About ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate

ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate (PubChem CID 167494720) has the molecular formula C17H18F5N3O2 and a molecular weight of 391.34 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate
PubChem CID167494720
Molecular FormulaC17H18F5N3O2
Molecular Weight391.34 g/mol
Exact Mass391.13
IUPAC Nameethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate
SMILESCCOC(=O)C(F)(F)CNCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C17H18F5N3O2/c1-3-27-15(26)16(18,19)10-23-8-11-4-6-12(7-5-11)14-24-13(9-25(14)2)17(20,21)22/h4-7,9,23H,3,8,10H2,1-2H3
InChIKeyHTYZZWUYZBAHLM-UHFFFAOYSA-N
XLogP3.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate
CID 165406197
ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate
CID 175950634
[2-methyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol
CID 164881354
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate
CID 176902213
tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
CID 172584004
tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 172584035
1-methyl-2-(4-nitrophenyl)-4-(trifluoromethyl)imidazole
CID 22989694
2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole
CID 171056952
2-[2-(4,4-diethoxybutyl)-4-methoxypyrimidin-5-yl]-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide
CID 174189498
2,5-dichloro-4-methyl-6-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172585766
2-chloro-5-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172585932
2-methyl-5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]pyridine
CID 176669250

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate (CID 167494720) is ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate is CCOC(=O)C(F)(F)CNCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate?
The InChIKey is HTYZZWUYZBAHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F5N3O2/c1-3-27-15(26)16(18,19)10-23-8-11-4-6-12(7-5-11)14-24-13(9-25(14)2)17(20,21)22/h4-7,9,23H,3,8,10H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate?
ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate has a molecular weight of 391.34 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate is sourced from PubChem (CID 167494720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).