3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide

C20H19F3N2O3 — CID 146848371

IUPAC3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide
SMILESCc1ccc(N(Cc2ccc(C(=O)CO)cc2F)C(=O)N2CC(F)(F)C2)cc1
InChIInChI=1S/C20H19F3N2O3/c1-13-2-6-16(7-3-13)25(19(28)24-11-20(22,23)12-24)9-15-5-4-14(8-17(15)21)18(27)10-26/h2-8,26H,9-12H2,1H3
InChIKeySHVALSMQXUSZMZ-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.39
Rot. Bonds5

About 3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide

3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide (PubChem CID 146848371) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide
PubChem CID146848371
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide
SMILESCc1ccc(N(Cc2ccc(C(=O)CO)cc2F)C(=O)N2CC(F)(F)C2)cc1
InChIInChI=1S/C20H19F3N2O3/c1-13-2-6-16(7-3-13)25(19(28)24-11-20(22,23)12-24)9-15-5-4-14(8-17(15)21)18(27)10-26/h2-8,26H,9-12H2,1H3
InChIKeySHVALSMQXUSZMZ-UHFFFAOYSA-N
XLogP3.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
CID 159197172
1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone
CID 123801587
tert-butyl 2-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 158588457
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166159
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 158288790
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 159569204
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)morpholine-4-carboxamide
CID 158190880
methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate
CID 160527774

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide (CID 146848371) is 3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide is Cc1ccc(N(Cc2ccc(C(=O)CO)cc2F)C(=O)N2CC(F)(F)C2)cc1.
What is the InChIKey of 3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide?
The InChIKey is SHVALSMQXUSZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-13-2-6-16(7-3-13)25(19(28)24-11-20(22,23)12-24)9-15-5-4-14(8-17(15)21)18(27)10-26/h2-8,26H,9-12H2,1H3.
What are the key properties of 3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide?
3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide has a molecular weight of 392.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide is sourced from PubChem (CID 146848371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).