3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide

C18H21FN2O4S — CID 163520060

IUPAC3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESCC#Cc1ccc(C2=NCC(CC(C)(C(=O)NO)S(C)(=O)=O)C2)cc1F
InChIInChI=1S/C18H21FN2O4S/c1-4-5-13-6-7-14(9-15(13)19)16-8-12(11-20-16)10-18(2,17(22)21-23)26(3,24)25/h6-7,9,12,23H,8,10-11H2,1-3H3,(H,21,22)
InChIKeyDKANPNDJTVNMPF-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.70
Rot. Bonds5

About 3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide

3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (PubChem CID 163520060) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
PubChem CID163520060
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESCC#Cc1ccc(C2=NCC(CC(C)(C(=O)NO)S(C)(=O)=O)C2)cc1F
InChIInChI=1S/C18H21FN2O4S/c1-4-5-13-6-7-14(9-15(13)19)16-8-12(11-20-16)10-18(2,17(22)21-23)26(3,24)25/h6-7,9,12,23H,8,10-11H2,1-3H3,(H,21,22)
InChIKeyDKANPNDJTVNMPF-UHFFFAOYSA-N
XLogP1.70
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 123295195
3-[3-(2,3-difluoro-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050604
(2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129274703
4-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 134362461
3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050897
(2R)-3-[(5R)-3-[3,5-difluoro-4-[4-[(2R)-2-hydroxypropyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469246
3-[3-[4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469179
N-hydroxy-2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118469100
3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 134591139
3-[3-(4-cyclopropylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469275
N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 140770189
(2R)-N-hydroxy-3-[(5R)-3-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118478506

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of 3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (CID 163520060) is 3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for 3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for 3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is CC#Cc1ccc(C2=NCC(CC(C)(C(=O)NO)S(C)(=O)=O)C2)cc1F.
What is the InChIKey of 3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is DKANPNDJTVNMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-4-5-13-6-7-14(9-15(13)19)16-8-12(11-20-16)10-18(2,17(22)21-23)26(3,24)25/h6-7,9,12,23H,8,10-11H2,1-3H3,(H,21,22).
What are the key properties of 3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 380.44 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluoro-4-prop-1-ynylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 163520060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).