N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide

C22H20Cl2FN3O — CID 53386722

IUPACN-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide
SMILESO=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnc(F)cc2c1
InChIInChI=1S/C22H20Cl2FN3O/c23-18-4-3-14(10-19(18)24)21(13-5-7-26-8-6-13)28-22(29)15-1-2-16-12-27-20(25)11-17(16)9-15/h1-4,9-13,21,26H,5-8H2,(H,28,29)
InChIKeyQFMBYPBOVSGXGC-UHFFFAOYSA-N
MW432.33 g/mol
LogP5.15
Rot. Bonds4

About N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide

N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide (PubChem CID 53386722) has the molecular formula C22H20Cl2FN3O and a molecular weight of 432.33 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide
PubChem CID53386722
Molecular FormulaC22H20Cl2FN3O
Molecular Weight432.33 g/mol
Exact Mass431.10
IUPAC NameN-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide
SMILESO=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnc(F)cc2c1
InChIInChI=1S/C22H20Cl2FN3O/c23-18-4-3-14(10-19(18)24)21(13-5-7-26-8-6-13)28-22(29)15-1-2-16-12-27-20(25)11-17(16)9-15/h1-4,9-13,21,26H,5-8H2,(H,28,29)
InChIKeyQFMBYPBOVSGXGC-UHFFFAOYSA-N
XLogP5.15
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.33
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

AV-608
CID 9917079
4-Chloro-N-((R)-1-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)ethyl)benzamide
CID 121318866
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 169408354
4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
CID 164615202
N-((R)-3-(4-chlorophenyl)-1-(4-(2-(diethylamino)-1-(2-fluorophenyl)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)isoquinoline-3-carboxamide
CID 10304463
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-ethenylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 11386642
Quinoline-8-carboxylic acid [1''-(3,4-dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-amide
CID 11540776
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone
CID 44389677
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389688
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 44389721
N-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]acetamide
CID 44389722
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389736

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide (CID 53386722) is N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide is O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnc(F)cc2c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide?
The InChIKey is QFMBYPBOVSGXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O/c23-18-4-3-14(10-19(18)24)21(13-5-7-26-8-6-13)28-22(29)15-1-2-16-12-27-20(25)11-17(16)9-15/h1-4,9-13,21,26H,5-8H2,(H,28,29).
What are the key properties of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide?
N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide has a molecular weight of 432.33 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-3-fluoroisoquinoline-6-carboxamide is sourced from PubChem (CID 53386722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).