3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal

C31H26ClF2N3O5 — CID 162593704

IUPAC3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal
SMILESO=CC(=O)C(Nc1ccc(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)cc1OC(F)F)c1cccc2cccnc12
InChIInChI=1S/C31H26ClF2N3O5/c32-23-9-2-1-8-22(23)31(41)12-15-37(16-13-31)29(40)20-10-11-24(26(17-20)42-30(33)34)36-28(25(39)18-38)21-7-3-5-19-6-4-14-35-27(19)21/h1-11,14,17-18,28,30,36,41H,12-13,15-16H2
InChIKeyGMVWXMYAFHZQPD-UHFFFAOYSA-N
MW594.01 g/mol
LogP5.53
Rot. Bonds9

About 3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal

3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal (PubChem CID 162593704) has the molecular formula C31H26ClF2N3O5 and a molecular weight of 594.01 g/mol. Its IUPAC name is 3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal.

Molecular Properties

Compound Name3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal
PubChem CID162593704
Molecular FormulaC31H26ClF2N3O5
Molecular Weight594.01 g/mol
Exact Mass593.15
IUPAC Name3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal
SMILESO=CC(=O)C(Nc1ccc(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)cc1OC(F)F)c1cccc2cccnc12
InChIInChI=1S/C31H26ClF2N3O5/c32-23-9-2-1-8-22(23)31(41)12-15-37(16-13-31)29(40)20-10-11-24(26(17-20)42-30(33)34)36-28(25(39)18-38)21-7-3-5-19-6-4-14-35-27(19)21/h1-11,14,17-18,28,30,36,41H,12-13,15-16H2
InChIKeyGMVWXMYAFHZQPD-UHFFFAOYSA-N
XLogP5.53
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.01
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal?
The IUPAC name of 3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal (CID 162593704) is 3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal.
What is the SMILES notation for 3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal?
The canonical SMILES for 3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal is O=CC(=O)C(Nc1ccc(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)cc1OC(F)F)c1cccc2cccnc12.
What is the InChIKey of 3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal?
The InChIKey is GMVWXMYAFHZQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF2N3O5/c32-23-9-2-1-8-22(23)31(41)12-15-37(16-13-31)29(40)20-10-11-24(26(17-20)42-30(33)34)36-28(25(39)18-38)21-7-3-5-19-6-4-14-35-27(19)21/h1-11,14,17-18,28,30,36,41H,12-13,15-16H2.
What are the key properties of 3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal?
3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal has a molecular weight of 594.01 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal is sourced from PubChem (CID 162593704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).