N-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C23H25ClFN3O2 — CID 50847657

IUPACN-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C23H25ClFN3O2/c24-17-8-9-20(19(25)14-17)26-21(29)15-28-13-10-16-6-2-3-7-18(16)22(28)23(30)27-11-4-1-5-12-27/h2-3,6-9,14,22H,1,4-5,10-13,15H2,(H,26,29)
InChIKeyWRUWJYSLEMLPES-UHFFFAOYSA-N
MW429.92 g/mol
LogP4.03
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 50847657) has the molecular formula C23H25ClFN3O2 and a molecular weight of 429.92 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID50847657
Molecular FormulaC23H25ClFN3O2
Molecular Weight429.92 g/mol
Exact Mass429.16
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C23H25ClFN3O2/c24-17-8-9-20(19(25)14-17)26-21(29)15-28-13-10-16-6-2-3-7-18(16)22(28)23(30)27-11-4-1-5-12-27/h2-3,6-9,14,22H,1,4-5,10-13,15H2,(H,26,29)
InChIKeyWRUWJYSLEMLPES-UHFFFAOYSA-N
XLogP4.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 50847657) is N-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is WRUWJYSLEMLPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O2/c24-17-8-9-20(19(25)14-17)26-21(29)15-28-13-10-16-6-2-3-7-18(16)22(28)23(30)27-11-4-1-5-12-27/h2-3,6-9,14,22H,1,4-5,10-13,15H2,(H,26,29).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 429.92 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 50847657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).