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

C23H25F2N3O2 — CID 97045286

IUPACN-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccccc2[C@H]1C(=O)N1CCCCC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C23H25F2N3O2/c24-19-9-8-17(14-20(19)25)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)/t22-/m0/s1
InChIKeyGVLPALATPWSFFO-QFIPXVFZSA-N
MW413.47 g/mol
LogP3.52
Rot. Bonds4

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

N-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 97045286) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID97045286
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC NameN-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccccc2[C@H]1C(=O)N1CCCCC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C23H25F2N3O2/c24-19-9-8-17(14-20(19)25)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)/t22-/m0/s1
InChIKeyGVLPALATPWSFFO-QFIPXVFZSA-N
XLogP3.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 97045286) is N-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is O=C(CN1CCc2ccccc2[C@H]1C(=O)N1CCCCC1)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is GVLPALATPWSFFO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c24-19-9-8-17(14-20(19)25)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)/t22-/m0/s1.
What are the key properties of N-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 413.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 97045286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).