5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide

C22H28ClFN4O2 — CID 86272361

IUPAC5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide
SMILESNc1c(Cl)cc(C(=O)NCC2(F)CCN(CC3CCOCC3)CC2)c2ncccc12
InChIInChI=1S/C22H28ClFN4O2/c23-18-12-17(20-16(19(18)25)2-1-7-26-20)21(29)27-14-22(24)5-8-28(9-6-22)13-15-3-10-30-11-4-15/h1-2,7,12,15H,3-6,8-11,13-14,25H2,(H,27,29)
InChIKeyIRZKIFRMYNFBFQ-UHFFFAOYSA-N
MW434.94 g/mol
LogP3.43
Rot. Bonds5

About 5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide

5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide (PubChem CID 86272361) has the molecular formula C22H28ClFN4O2 and a molecular weight of 434.94 g/mol. Its IUPAC name is 5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound Name5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide
PubChem CID86272361
Molecular FormulaC22H28ClFN4O2
Molecular Weight434.94 g/mol
Exact Mass434.19
IUPAC Name5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide
SMILESNc1c(Cl)cc(C(=O)NCC2(F)CCN(CC3CCOCC3)CC2)c2ncccc12
InChIInChI=1S/C22H28ClFN4O2/c23-18-12-17(20-16(19(18)25)2-1-7-26-20)21(29)27-14-22(24)5-8-28(9-6-22)13-15-3-10-30-11-4-15/h1-2,7,12,15H,3-6,8-11,13-14,25H2,(H,27,29)
InChIKeyIRZKIFRMYNFBFQ-UHFFFAOYSA-N
XLogP3.43
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of 5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide (CID 86272361) is 5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for 5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for 5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide is Nc1c(Cl)cc(C(=O)NCC2(F)CCN(CC3CCOCC3)CC2)c2ncccc12.
What is the InChIKey of 5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide?
The InChIKey is IRZKIFRMYNFBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O2/c23-18-12-17(20-16(19(18)25)2-1-7-26-20)21(29)27-14-22(24)5-8-28(9-6-22)13-15-3-10-30-11-4-15/h1-2,7,12,15H,3-6,8-11,13-14,25H2,(H,27,29).
What are the key properties of 5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide?
5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide has a molecular weight of 434.94 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 86272361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).