N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide

C19H16F2N2O3 — CID 166411790

IUPACN-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC(O)(c3cc(F)cc(F)c3)C2)cc1
InChIInChI=1S/C19H16F2N2O3/c1-2-17(24)22-16-5-3-12(4-6-16)18(25)23-10-19(26,11-23)13-7-14(20)9-15(21)8-13/h2-9,26H,1,10-11H2,(H,22,24)
InChIKeyMCJNSDBSNBUTGR-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.43
Rot. Bonds4

About N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166411790) has the molecular formula C19H16F2N2O3 and a molecular weight of 358.34 g/mol. Its IUPAC name is N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166411790
Molecular FormulaC19H16F2N2O3
Molecular Weight358.34 g/mol
Exact Mass358.11
IUPAC NameN-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC(O)(c3cc(F)cc(F)c3)C2)cc1
InChIInChI=1S/C19H16F2N2O3/c1-2-17(24)22-16-5-3-12(4-6-16)18(25)23-10-19(26,11-23)13-7-14(20)9-15(21)8-13/h2-9,26H,1,10-11H2,(H,22,24)
InChIKeyMCJNSDBSNBUTGR-UHFFFAOYSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166403662
N-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166403525
N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 162185028
N-[4-[2-(2-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]prop-2-enamide
CID 166411739
N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine
CID 153387592
N-[4-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166409111
N-[1-(4-fluorophenyl)ethyl]-4-(prop-2-enoylamino)benzamide
CID 175156198
N-[4-(3,4-dimethyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 154794332
N-[4-(2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166410814
N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
CID 166420494
N-[4-[4-(3-chlorophenyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166405289

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide (CID 166411790) is N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC(O)(c3cc(F)cc(F)c3)C2)cc1.
What is the InChIKey of N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is MCJNSDBSNBUTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3/c1-2-17(24)22-16-5-3-12(4-6-16)18(25)23-10-19(26,11-23)13-7-14(20)9-15(21)8-13/h2-9,26H,1,10-11H2,(H,22,24).
What are the key properties of N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 358.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166411790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).