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

C18H14F6N2O — CID 122518489

IUPAC(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one
SMILESO=C(/C=C\c1c[nH]c(-c2cc(CF)cc(C(F)(F)F)c2)c1)N1CC(F)(F)C1
InChIInChI=1S/C18H14F6N2O/c19-7-12-3-13(6-14(4-12)18(22,23)24)15-5-11(8-25-15)1-2-16(27)26-9-17(20,21)10-26/h1-6,8,25H,7,9-10H2/b2-1-
InChIKeyJYAKYOYNVCIFPS-UPHRSURJSA-N
MW388.31 g/mol
LogP4.66
Rot. Bonds4

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

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one (PubChem CID 122518489) has the molecular formula C18H14F6N2O and a molecular weight of 388.31 g/mol. Its IUPAC name is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one
PubChem CID122518489
Molecular FormulaC18H14F6N2O
Molecular Weight388.31 g/mol
Exact Mass388.10
IUPAC Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one
SMILESO=C(/C=C\c1c[nH]c(-c2cc(CF)cc(C(F)(F)F)c2)c1)N1CC(F)(F)C1
InChIInChI=1S/C18H14F6N2O/c19-7-12-3-13(6-14(4-12)18(22,23)24)15-5-11(8-25-15)1-2-16(27)26-9-17(20,21)10-26/h1-6,8,25H,7,9-10H2/b2-1-
InChIKeyJYAKYOYNVCIFPS-UPHRSURJSA-N
XLogP4.66
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one
CID 122518086
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one
CID 122632319
3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid
CID 158701192
(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
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one
CID 122518084
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
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 130454938
(E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 19329525
(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 55566732
N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]cyclopentanecarboxamide
CID 129157432
(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-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one
CID 123255111

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one?
The IUPAC name of (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) is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one is O=C(/C=C\c1c[nH]c(-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-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one?
The InChIKey is JYAKYOYNVCIFPS-UPHRSURJSA-N. The full InChI is InChI=1S/C18H14F6N2O/c19-7-12-3-13(6-14(4-12)18(22,23)24)15-5-11(8-25-15)1-2-16(27)26-9-17(20,21)10-26/h1-6,8,25H,7,9-10H2/b2-1-.
What are the key properties of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one?
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one has a molecular weight of 388.31 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 122518489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).