2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one

C21H19F4N3O — CID 175402242

IUPAC2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CC(C)(N2CN(c3ccc(C(F)(F)F)cc3)c3ccccc32)C1
InChIInChI=1S/C21H19F4N3O/c1-14(22)19(29)26-11-20(2,12-26)28-13-27(17-5-3-4-6-18(17)28)16-9-7-15(8-10-16)21(23,24)25/h3-10H,1,11-13H2,2H3
InChIKeyMRGSNNQOLOESGA-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.71
Rot. Bonds3

About 2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one

2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 175402242) has the molecular formula C21H19F4N3O and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID175402242
Molecular FormulaC21H19F4N3O
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CC(C)(N2CN(c3ccc(C(F)(F)F)cc3)c3ccccc32)C1
InChIInChI=1S/C21H19F4N3O/c1-14(22)19(29)26-11-20(2,12-26)28-13-27(17-5-3-4-6-18(17)28)16-9-7-15(8-10-16)21(23,24)25/h3-10H,1,11-13H2,2H3
InChIKeyMRGSNNQOLOESGA-UHFFFAOYSA-N
XLogP4.71
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.71
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

(6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543035
(6aR,8S)-8-fluoro-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543200
(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172542995
N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide
CID 170679886
methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate
CID 172543282
3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid
CID 91603586
1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole
CID 140841791
N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide
CID 172543276
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
6-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxaline
CID 172543039
3-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]propanoic acid
CID 163236033
4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 139668299

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 175402242) is 2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CC(C)(N2CN(c3ccc(C(F)(F)F)cc3)c3ccccc32)C1.
What is the InChIKey of 2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is MRGSNNQOLOESGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O/c1-14(22)19(29)26-11-20(2,12-26)28-13-27(17-5-3-4-6-18(17)28)16-9-7-15(8-10-16)21(23,24)25/h3-10H,1,11-13H2,2H3.
What are the key properties of 2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 405.40 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175402242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).