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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Related Compounds

1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052397
N-(4-chlorophenyl)-1-(3-cyano-7-methoxyquinolin-4-yl)piperidine-4-carboxamide
CID 53002505
[1-(5-chloro-2-methylphenyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 173184334
7-methoxy-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002491
6-methoxy-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002458
1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047345
4-chloro-2-(2,4-difluorophenyl)-5-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazin-3-one
CID 60501220
1-(3-cyano-7-methoxyquinolin-4-yl)-N-phenylpiperidine-4-carboxamide
CID 53002509
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25473798
2-(4-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-methylpropan-1-one
CID 25474118
(4-chlorophenyl)-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methanone
CID 133360025
(4-methoxyphenyl)-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]methanone
CID 25475529

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).