N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide

C24H30FN3O2 — CID 142428207

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C24H30FN3O2/c25-22-9-7-19(8-10-22)21-6-3-12-28(16-21)24(30)26-14-23(29)17-27-13-11-18-4-1-2-5-20(18)15-27/h1-2,4-5,7-10,21,23,29H,3,6,11-17H2,(H,26,30)/t21?,23-/m0/s1
InChIKeyKHARBUSEIBEVGF-YANBTOMASA-N
MW411.52 g/mol
LogP3.13
Rot. Bonds5

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide (PubChem CID 142428207) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide
PubChem CID142428207
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C24H30FN3O2/c25-22-9-7-19(8-10-22)21-6-3-12-28(16-21)24(30)26-14-23(29)17-27-13-11-18-4-1-2-5-20(18)15-27/h1-2,4-5,7-10,21,23,29H,3,6,11-17H2,(H,26,30)/t21?,23-/m0/s1
InChIKeyKHARBUSEIBEVGF-YANBTOMASA-N
XLogP3.13
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3255338
1-(8-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396210
1-(1-cyclohexyl-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396534
1-(1-cyclohexyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396275
1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396283
1-(1-cyclohexyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396548
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(4-fluorophenyl)piperidine-1-carboxamide
CID 129105176
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carboxamide
CID 129105239
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(2-fluorophenyl)piperidine-1-carboxamide
CID 129105316
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpropanamide
CID 90328721
2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
CID 90328754
US11485731, Example 1BF
CID 142428361

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide (CID 142428207) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCC(c2ccc(F)cc2)C1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is KHARBUSEIBEVGF-YANBTOMASA-N. The full InChI is InChI=1S/C24H30FN3O2/c25-22-9-7-19(8-10-22)21-6-3-12-28(16-21)24(30)26-14-23(29)17-27-13-11-18-4-1-2-5-20(18)15-27/h1-2,4-5,7-10,21,23,29H,3,6,11-17H2,(H,26,30)/t21?,23-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 411.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 142428207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).