3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide

C19H16F5N3O3 — CID 138634163

IUPAC3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
SMILESO=C(NO)c1ccc(CN(C(=O)N2CC(F)(F)C2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H16F5N3O3/c20-18(21)10-26(11-18)17(29)27(15-3-1-2-14(8-15)19(22,23)24)9-12-4-6-13(7-5-12)16(28)25-30/h1-8,30H,9-11H2,(H,25,28)
InChIKeyRPCYIHMVCKVUTA-UHFFFAOYSA-N
MW429.35 g/mol
LogP3.90
Rot. Bonds4

About 3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide

3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide (PubChem CID 138634163) has the molecular formula C19H16F5N3O3 and a molecular weight of 429.35 g/mol. Its IUPAC name is 3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
PubChem CID138634163
Molecular FormulaC19H16F5N3O3
Molecular Weight429.35 g/mol
Exact Mass429.11
IUPAC Name3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
SMILESO=C(NO)c1ccc(CN(C(=O)N2CC(F)(F)C2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H16F5N3O3/c20-18(21)10-26(11-18)17(29)27(15-3-1-2-14(8-15)19(22,23)24)9-12-4-6-13(7-5-12)16(28)25-30/h1-8,30H,9-11H2,(H,25,28)
InChIKeyRPCYIHMVCKVUTA-UHFFFAOYSA-N
XLogP3.90
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 140707312
(3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 170096907
N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide
CID 86280925
N-hydroxy-4-[[pyridin-3-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
CID 174310052
4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid
CID 172816339
pyridin-4-ylmethyl-[3-(trifluoromethyl)phenyl]carbamic acid
CID 66996492
N-hydroxy-4-[N-(2-oxopyrrolidin-3-yl)-3-(trifluoromethyl)anilino]benzamide
CID 88757956
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide
CID 147811359
4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide
CID 170097038
N-(3-chloro-4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784597
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid
CID 134584439

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide (CID 138634163) is 3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide is O=C(NO)c1ccc(CN(C(=O)N2CC(F)(F)C2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The InChIKey is RPCYIHMVCKVUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N3O3/c20-18(21)10-26(11-18)17(29)27(15-3-1-2-14(8-15)19(22,23)24)9-12-4-6-13(7-5-12)16(28)25-30/h1-8,30H,9-11H2,(H,25,28).
What are the key properties of 3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide has a molecular weight of 429.35 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 138634163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).