(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one

C17H13F6N3O — CID 122632319

IUPAC(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one
SMILESO=C(/C=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)c1)N1CC(F)(F)C1
InChIInChI=1S/C17H13F6N3O/c18-6-11-3-12(5-13(4-11)17(21,22)23)14-7-25(10-24-14)2-1-15(27)26-8-16(19,20)9-26/h1-5,7,10H,6,8-9H2/b2-1-
InChIKeyMYMMSQBIGRJCLT-UPHRSURJSA-N
MW389.30 g/mol
LogP3.99
Rot. Bonds4

About (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one (PubChem CID 122632319) has the molecular formula C17H13F6N3O and a molecular weight of 389.30 g/mol. Its IUPAC name is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one
PubChem CID122632319
Molecular FormulaC17H13F6N3O
Molecular Weight389.30 g/mol
Exact Mass389.10
IUPAC Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one
SMILESO=C(/C=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)c1)N1CC(F)(F)C1
InChIInChI=1S/C17H13F6N3O/c18-6-11-3-12(5-13(4-11)17(21,22)23)14-7-25(10-24-14)2-1-15(27)26-8-16(19,20)9-26/h1-5,7,10H,6,8-9H2/b2-1-
InChIKeyMYMMSQBIGRJCLT-UPHRSURJSA-N
XLogP3.99
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one
CID 122518489
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one
CID 122518084
(Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 122518484
1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid
CID 71494741
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one
CID 122504709
(Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 175471750
3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride
CID 157127547
[1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid
CID 89402093
lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride
CID 159285200
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one
CID 122518086
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 86582565
2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 86294537

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one (CID 122632319) is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one is O=C(/C=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)c1)N1CC(F)(F)C1.
What is the InChIKey of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one?
The InChIKey is MYMMSQBIGRJCLT-UPHRSURJSA-N. The full InChI is InChI=1S/C17H13F6N3O/c18-6-11-3-12(5-13(4-11)17(21,22)23)14-7-25(10-24-14)2-1-15(27)26-8-16(19,20)9-26/h1-5,7,10H,6,8-9H2/b2-1-.
What are the key properties of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one?
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one has a molecular weight of 389.30 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122632319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).