[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid

C24H23ClFN3O5 — CID 164782115

IUPAC[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid
SMILESC[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1)C(=O)N1CCC[C@H](N(O)C(=O)O)C1
InChIInChI=1S/C24H23ClFN3O5/c1-14(23(30)28-10-2-3-16(13-28)29(33)24(31)32)34-17-5-7-20-18(8-9-27-22(20)12-17)19-6-4-15(26)11-21(19)25/h4-9,11-12,14,16,33H,2-3,10,13H2,1H3,(H,31,32)/t14-,16+/m1/s1
InChIKeyQNHHCJFIUDJFDM-ZBFHGGJFSA-N
MW487.92 g/mol
LogP4.82
Rot. Bonds5

About [(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid

[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid (PubChem CID 164782115) has the molecular formula C24H23ClFN3O5 and a molecular weight of 487.92 g/mol. Its IUPAC name is [(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid.

Molecular Properties

Compound Name[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid
PubChem CID164782115
Molecular FormulaC24H23ClFN3O5
Molecular Weight487.92 g/mol
Exact Mass487.13
IUPAC Name[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid
SMILESC[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1)C(=O)N1CCC[C@H](N(O)C(=O)O)C1
InChIInChI=1S/C24H23ClFN3O5/c1-14(23(30)28-10-2-3-16(13-28)29(33)24(31)32)34-17-5-7-20-18(8-9-27-22(20)12-17)19-6-4-15(26)11-21(19)25/h4-9,11-12,14,16,33H,2-3,10,13H2,1H3,(H,31,32)/t14-,16+/m1/s1
InChIKeyQNHHCJFIUDJFDM-ZBFHGGJFSA-N
XLogP4.82
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.82
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'}

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Related Compounds

[(3S)-1-[(2R)-2-[4-(4-fluoro-2-methylphenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid
CID 155694793
N-[(3S)-1-[(2S)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-2-hydroxyacetyl]piperidin-3-yl]-N-hydroxyacetamide
CID 164782110
methyl (3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 155141126
2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one
CID 155127807
(3S)-1-[(2R)-2-[4-(2,6-dichloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 155127770
2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 155127340
ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate
CID 155141286
(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one
CID 155127567
2-[4-(2,6-dichloro-4-fluorophenyl)quinolin-7-yl]oxy-1-piperidin-1-ylpropan-1-one
CID 155694760
(3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 167498321
2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
CID 155127499
(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-N-methyl-N-propan-2-ylpropanamide
CID 155127486

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid?
The IUPAC name of [(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid (CID 164782115) is [(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid.
What is the SMILES notation for [(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid?
The canonical SMILES for [(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid is C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1)C(=O)N1CCC[C@H](N(O)C(=O)O)C1.
What is the InChIKey of [(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid?
The InChIKey is QNHHCJFIUDJFDM-ZBFHGGJFSA-N. The full InChI is InChI=1S/C24H23ClFN3O5/c1-14(23(30)28-10-2-3-16(13-28)29(33)24(31)32)34-17-5-7-20-18(8-9-27-22(20)12-17)19-6-4-15(26)11-21(19)25/h4-9,11-12,14,16,33H,2-3,10,13H2,1H3,(H,31,32)/t14-,16+/m1/s1.
What are the key properties of [(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid?
[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid has a molecular weight of 487.92 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid is sourced from PubChem (CID 164782115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).