[4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone

C16H17F2N3O2 — CID 71920461

IUPAC[4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone
SMILESO=C(c1c(O)cnc2ccccc12)N1CCN(CC(F)F)CC1
InChIInChI=1S/C16H17F2N3O2/c17-14(18)10-20-5-7-21(8-6-20)16(23)15-11-3-1-2-4-12(11)19-9-13(15)22/h1-4,9,14,22H,5-8,10H2
InChIKeyVKTPDHXZWCWBLX-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.96
Rot. Bonds3

About [4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone

[4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone (PubChem CID 71920461) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is [4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone
PubChem CID71920461
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name[4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone
SMILESO=C(c1c(O)cnc2ccccc12)N1CCN(CC(F)F)CC1
InChIInChI=1S/C16H17F2N3O2/c17-14(18)10-20-5-7-21(8-6-20)16(23)15-11-3-1-2-4-12(11)19-9-13(15)22/h1-4,9,14,22H,5-8,10H2
InChIKeyVKTPDHXZWCWBLX-UHFFFAOYSA-N
XLogP1.96
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Talnetant
CID 5311424
N-(alpha-ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide
CID 133090
3-Hydroxyquinoline-4-carboxylic acid
CID 8352
N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 6483031
(3-Benzylphenyl)(8-hydroxy-1,6-naphthyridin-7-yl)methanone
CID 471156
N-[[4-fluoro-2-(methylcarbamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 10150134
3-hydroxy-2-phenyl-N-[(1R)-1-phenylpropyl]quinoline-4-carboxamide
CID 10691318
N-(4-fluorobenzyl)-8-hydroxy-5-(1-methyl-5-oxopyrrolidin-3-yl)-1,6-naphthyridine-7-carboxamide
CID 16040318
N-(4-fluorobenzyl)-8-hydroxyquinoline-7-carboxamide
CID 16072869
N-(3,5-difluorophenyl)-8-hydroxyquinoline-7-carboxamide
CID 18345031
8-Hydroxy-N-benzylquinoline-7-carboxamide
CID 20816892
5-bromo-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 22346401

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone?
The IUPAC name of [4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone (CID 71920461) is [4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone.
What is the SMILES notation for [4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone?
The canonical SMILES for [4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone is O=C(c1c(O)cnc2ccccc12)N1CCN(CC(F)F)CC1.
What is the InChIKey of [4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone?
The InChIKey is VKTPDHXZWCWBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c17-14(18)10-20-5-7-21(8-6-20)16(23)15-11-3-1-2-4-12(11)19-9-13(15)22/h1-4,9,14,22H,5-8,10H2.
What are the key properties of [4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone?
[4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone has a molecular weight of 321.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoroethyl)piperazin-1-yl]-(3-hydroxyquinolin-4-yl)methanone is sourced from PubChem (CID 71920461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).