1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide

C32H40F2N4O5 — CID 22468444

IUPAC1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide
SMILESCOc1ccc2ncc(CN3CCOCC3)c(CCCC3(C(=O)NO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C32H40F2N4O5/c1-41-26-4-5-30-29(20-26)28(23(21-35-30)22-38-11-14-42-15-12-38)3-2-6-32(31(39)36-40)7-9-37(10-8-32)13-16-43-27-18-24(33)17-25(34)19-27/h4-5,17-21,40H,2-3,6-16,22H2,1H3,(H,36,39)
InChIKeyPPFFLIVYXBTJMZ-UHFFFAOYSA-N
MW598.69 g/mol
LogP4.34
Rot. Bonds12

About 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide

1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide (PubChem CID 22468444) has the molecular formula C32H40F2N4O5 and a molecular weight of 598.69 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide
PubChem CID22468444
Molecular FormulaC32H40F2N4O5
Molecular Weight598.69 g/mol
Exact Mass598.30
IUPAC Name1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide
SMILESCOc1ccc2ncc(CN3CCOCC3)c(CCCC3(C(=O)NO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C32H40F2N4O5/c1-41-26-4-5-30-29(20-26)28(23(21-35-30)22-38-11-14-42-15-12-38)3-2-6-32(31(39)36-40)7-9-37(10-8-32)13-16-43-27-18-24(33)17-25(34)19-27/h4-5,17-21,40H,2-3,6-16,22H2,1H3,(H,36,39)
InChIKeyPPFFLIVYXBTJMZ-UHFFFAOYSA-N
XLogP4.34
TPSA96.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide (CID 22468444) is 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide is COc1ccc2ncc(CN3CCOCC3)c(CCCC3(C(=O)NO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1.
What is the InChIKey of 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide?
The InChIKey is PPFFLIVYXBTJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N4O5/c1-41-26-4-5-30-29(20-26)28(23(21-35-30)22-38-11-14-42-15-12-38)3-2-6-32(31(39)36-40)7-9-37(10-8-32)13-16-43-27-18-24(33)17-25(34)19-27/h4-5,17-21,40H,2-3,6-16,22H2,1H3,(H,36,39).
What are the key properties of 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide?
1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide has a molecular weight of 598.69 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 22468444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).