3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide

C17H22F2N4O3 — CID 144970226

IUPAC3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide
SMILES[H]/N=C(\c1ccc(C(=O)N2CCC(F)(F)CC2)cc1)C(C)(NO)C(=O)NC
InChIInChI=1S/C17H22F2N4O3/c1-16(22-26,15(25)21-2)13(20)11-3-5-12(6-4-11)14(24)23-9-7-17(18,19)8-10-23/h3-6,20,22,26H,7-10H2,1-2H3,(H,21,25)/b20-13+
InChIKeyPFASDPQVPURDQK-DEDYPNTBSA-N
MW368.38 g/mol
LogP1.41
Rot. Bonds5

About 3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide

3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide (PubChem CID 144970226) has the molecular formula C17H22F2N4O3 and a molecular weight of 368.38 g/mol. Its IUPAC name is 3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide
PubChem CID144970226
Molecular FormulaC17H22F2N4O3
Molecular Weight368.38 g/mol
Exact Mass368.17
IUPAC Name3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide
SMILES[H]/N=C(\c1ccc(C(=O)N2CCC(F)(F)CC2)cc1)C(C)(NO)C(=O)NC
InChIInChI=1S/C17H22F2N4O3/c1-16(22-26,15(25)21-2)13(20)11-3-5-12(6-4-11)14(24)23-9-7-17(18,19)8-10-23/h3-6,20,22,26H,7-10H2,1-2H3,(H,21,25)/b20-13+
InChIKeyPFASDPQVPURDQK-DEDYPNTBSA-N
XLogP1.41
TPSA105.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-imino-N,2-dimethyl-2-(methylamino)-3-[4-(morpholine-4-carbonyl)phenyl]propanamide
CID 123829103
(4,4-difluoropiperidin-1-yl)-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]methanone
CID 144770880
(2-tert-butyl-4-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 155245200
2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine
CID 158838647
(4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 172647598
(4,4-difluoropiperidin-1-yl)-(2,6-dimethyl-4-pyridinyl)methanone
CID 77094058
(4-tert-butylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706809
1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]imidazolidine-2,4-dione
CID 72908605
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(methylamino)phenyl]methanone
CID 81109311
(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84582397
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066596

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide?
The IUPAC name of 3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide (CID 144970226) is 3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide?
The canonical SMILES for 3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide is [H]/N=C(\c1ccc(C(=O)N2CCC(F)(F)CC2)cc1)C(C)(NO)C(=O)NC.
What is the InChIKey of 3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide?
The InChIKey is PFASDPQVPURDQK-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H22F2N4O3/c1-16(22-26,15(25)21-2)13(20)11-3-5-12(6-4-11)14(24)23-9-7-17(18,19)8-10-23/h3-6,20,22,26H,7-10H2,1-2H3,(H,21,25)/b20-13+.
What are the key properties of 3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide?
3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide has a molecular weight of 368.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(hydroxyamino)-3-imino-N,2-dimethylpropanamide is sourced from PubChem (CID 144970226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).