5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile

C23H19ClFN3O2 — CID 112840427

IUPAC5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile
SMILESCOc1ccc(C(=O)C2CCN(c3c(C#N)cnc4c(F)ccc(Cl)c34)CC2)cc1
InChIInChI=1S/C23H19ClFN3O2/c1-30-17-4-2-14(3-5-17)23(29)15-8-10-28(11-9-15)22-16(12-26)13-27-21-19(25)7-6-18(24)20(21)22/h2-7,13,15H,8-11H2,1H3
InChIKeyNZTSPWSSFFEHCM-UHFFFAOYSA-N
MW423.88 g/mol
LogP5.01
Rot. Bonds4

About 5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile

5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile (PubChem CID 112840427) has the molecular formula C23H19ClFN3O2 and a molecular weight of 423.88 g/mol. Its IUPAC name is 5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile
PubChem CID112840427
Molecular FormulaC23H19ClFN3O2
Molecular Weight423.88 g/mol
Exact Mass423.11
IUPAC Name5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile
SMILESCOc1ccc(C(=O)C2CCN(c3c(C#N)cnc4c(F)ccc(Cl)c34)CC2)cc1
InChIInChI=1S/C23H19ClFN3O2/c1-30-17-4-2-14(3-5-17)23(29)15-8-10-28(11-9-15)22-16(12-26)13-27-21-19(25)7-6-18(24)20(21)22/h2-7,13,15H,8-11H2,1H3
InChIKeyNZTSPWSSFFEHCM-UHFFFAOYSA-N
XLogP5.01
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.88
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile (CID 112840427) is 5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile is COc1ccc(C(=O)C2CCN(c3c(C#N)cnc4c(F)ccc(Cl)c34)CC2)cc1.
What is the InChIKey of 5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile?
The InChIKey is NZTSPWSSFFEHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2/c1-30-17-4-2-14(3-5-17)23(29)15-8-10-28(11-9-15)22-16(12-26)13-27-21-19(25)7-6-18(24)20(21)22/h2-7,13,15H,8-11H2,1H3.
What are the key properties of 5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile?
5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile has a molecular weight of 423.88 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 112840427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).