[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone

C28H25ClFN3O4 — CID 90447703

IUPAC[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone
SMILESO=C(c1ccc(NC(O)(O)c2cccc3cccnc23)cc1F)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C28H25ClFN3O4/c29-23-9-2-1-7-21(23)27(35)12-15-33(16-13-27)26(34)20-11-10-19(17-24(20)30)32-28(36,37)22-8-3-5-18-6-4-14-31-25(18)22/h1-11,14,17,32,35-37H,12-13,15-16H2
InChIKeyQARHHWLBIPDMDE-UHFFFAOYSA-N
MW521.98 g/mol
LogP4.36
Rot. Bonds5

About [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone

[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone (PubChem CID 90447703) has the molecular formula C28H25ClFN3O4 and a molecular weight of 521.98 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone
PubChem CID90447703
Molecular FormulaC28H25ClFN3O4
Molecular Weight521.98 g/mol
Exact Mass521.15
IUPAC Name[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone
SMILESO=C(c1ccc(NC(O)(O)c2cccc3cccnc23)cc1F)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C28H25ClFN3O4/c29-23-9-2-1-7-21(23)27(35)12-15-33(16-13-27)26(34)20-11-10-19(17-24(20)30)32-28(36,37)22-8-3-5-18-6-4-14-31-25(18)22/h1-11,14,17,32,35-37H,12-13,15-16H2
InChIKeyQARHHWLBIPDMDE-UHFFFAOYSA-N
XLogP4.36
TPSA105.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.98
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone with MolForge

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Related Compounds

N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 90419010
N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 174761850
N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90447659
N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-8-fluoroquinoxaline-5-sulfonamide
CID 78427898
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone
CID 144699568
[4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone
CID 144699517
(2,4-difluorophenyl)-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone
CID 16668261
N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 146583244
3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal
CID 162593704
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-phenylmethanone
CID 174762267
[4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
CID 146582761
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-(naphthalen-1-ylamino)oxyphenyl]methanone
CID 144699624

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone?
The IUPAC name of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone (CID 90447703) is [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone is O=C(c1ccc(NC(O)(O)c2cccc3cccnc23)cc1F)N1CCC(O)(c2ccccc2Cl)CC1.
What is the InChIKey of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone?
The InChIKey is QARHHWLBIPDMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O4/c29-23-9-2-1-7-21(23)27(35)12-15-33(16-13-27)26(34)20-11-10-19(17-24(20)30)32-28(36,37)22-8-3-5-18-6-4-14-31-25(18)22/h1-11,14,17,32,35-37H,12-13,15-16H2.
What are the key properties of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone?
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone has a molecular weight of 521.98 g/mol, XLogP of 4.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone is sourced from PubChem (CID 90447703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).