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

C24H27ClFN3O2 — CID 50847856

IUPACN-(4-chloro-2-fluorophenyl)-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCC1CCN(C(=O)C2c3ccccc3CCN2CC(=O)Nc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H27ClFN3O2/c1-16-8-11-28(12-9-16)24(31)23-19-5-3-2-4-17(19)10-13-29(23)15-22(30)27-21-7-6-18(25)14-20(21)26/h2-7,14,16,23H,8-13,15H2,1H3,(H,27,30)
InChIKeyUEGDVQQCIANODR-UHFFFAOYSA-N
MW443.95 g/mol
LogP4.28
Rot. Bonds4

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

N-(4-chloro-2-fluorophenyl)-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 50847856) has the molecular formula C24H27ClFN3O2 and a molecular weight of 443.95 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID50847856
Molecular FormulaC24H27ClFN3O2
Molecular Weight443.95 g/mol
Exact Mass443.18
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCC1CCN(C(=O)C2c3ccccc3CCN2CC(=O)Nc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H27ClFN3O2/c1-16-8-11-28(12-9-16)24(31)23-19-5-3-2-4-17(19)10-13-29(23)15-22(30)27-21-7-6-18(25)14-20(21)26/h2-7,14,16,23H,8-13,15H2,1H3,(H,27,30)
InChIKeyUEGDVQQCIANODR-UHFFFAOYSA-N
XLogP4.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 54.28
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-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 50847856) is N-(4-chloro-2-fluorophenyl)-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is CC1CCN(C(=O)C2c3ccccc3CCN2CC(=O)Nc2ccc(Cl)cc2F)CC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is UEGDVQQCIANODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O2/c1-16-8-11-28(12-9-16)24(31)23-19-5-3-2-4-17(19)10-13-29(23)15-22(30)27-21-7-6-18(25)14-20(21)26/h2-7,14,16,23H,8-13,15H2,1H3,(H,27,30).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 443.95 g/mol, XLogP of 4.28, 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-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 50847856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).