N-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide

C19H19F3N4O — CID 168964718

IUPACN-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2ccc(F)cc2)cc1C1CNN(C(F)F)N1
InChIInChI=1S/C19H19F3N4O/c1-2-18(27)23-10-14-4-3-13(12-5-7-15(20)8-6-12)9-16(14)17-11-24-26(25-17)19(21)22/h2-9,17,19,24-25H,1,10-11H2,(H,23,27)
InChIKeyCNWFHBMOHWUXNU-UHFFFAOYSA-N
MW376.38 g/mol
LogP2.88
Rot. Bonds6

About N-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide

N-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide (PubChem CID 168964718) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is N-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide
PubChem CID168964718
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC NameN-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2ccc(F)cc2)cc1C1CNN(C(F)F)N1
InChIInChI=1S/C19H19F3N4O/c1-2-18(27)23-10-14-4-3-13(12-5-7-15(20)8-6-12)9-16(14)17-11-24-26(25-17)19(21)22/h2-9,17,19,24-25H,1,10-11H2,(H,23,27)
InChIKeyCNWFHBMOHWUXNU-UHFFFAOYSA-N
XLogP2.88
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[4-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]cyclohexyl]prop-2-enamide
CID 44374409
(2E)-N-{(3R)-1-[(6-fluoro-2-naphthyl)methyl]pyrrolidin-3-yl}-3-phenylacrylamide
CID 45269392
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide
CID 131636008
3-(difluoromethyl)-N-[1-(2-fluorophenyl)ethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636111
3-(difluoromethyl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636112
3-(difluoromethyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636113
(E)-3-(4-fluorophenyl)-N-[(3R)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]prop-2-enamide
CID 171351197
(2E)-N-[1-(3,4-dimethylphenyl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 6080239
N-[(6-fluoro-1-methylnaphthalen-2-yl)methyl]-N-[(3R)-pyrrolidin-3-yl]acetamide
CID 11529548
N-[(6-fluoro-1-methylnaphthalen-2-yl)methyl]-N-[(3S)-pyrrolidin-3-yl]acetamide
CID 11536743
2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one
CID 22769116
(E)-N-[1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 56680759

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide (CID 168964718) is N-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2ccc(F)cc2)cc1C1CNN(C(F)F)N1.
What is the InChIKey of N-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide?
The InChIKey is CNWFHBMOHWUXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O/c1-2-18(27)23-10-14-4-3-13(12-5-7-15(20)8-6-12)9-16(14)17-11-24-26(25-17)19(21)22/h2-9,17,19,24-25H,1,10-11H2,(H,23,27).
What are the key properties of N-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide?
N-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide has a molecular weight of 376.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(difluoromethyl)triazolidin-4-yl]-4-(4-fluorophenyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 168964718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).