2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C51H50ClF3N8O6 — CID 159785555

IUPAC2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESNc1ccc(N2CCC(OCc3ccccc3)CC2)nc1.O=C(Cc1ccc(N2CCC(OCc3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C29H26F3N3O3.C17H21N3O.C5H3ClN2O2/c30-29(31,32)27-26(38-28(34-27)22-9-5-2-6-10-22)24(36)17-21-11-12-25(33-18-21)35-15-13-23(14-16-35)37-19-20-7-3-1-4-8-20;18-15-6-7-17(19-12-15)20-10-8-16(9-11-20)21-13-14-4-2-1-3-5-14;6-5-2-1-4(3-7-5)8(9)10/h1-12,18,23H,13-17,19H2;1-7,12,16H,8-11,13,18H2;1-3H
InChIKeyNHXBQWWYLWJKCC-UHFFFAOYSA-N
MW963.46 g/mol
LogP10.86
Rot. Bonds13

About 2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 159785555) has the molecular formula C51H50ClF3N8O6 and a molecular weight of 963.46 g/mol. Its IUPAC name is 2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID159785555
Molecular FormulaC51H50ClF3N8O6
Molecular Weight963.46 g/mol
Exact Mass962.35
IUPAC Name2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESNc1ccc(N2CCC(OCc3ccccc3)CC2)nc1.O=C(Cc1ccc(N2CCC(OCc3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C29H26F3N3O3.C17H21N3O.C5H3ClN2O2/c30-29(31,32)27-26(38-28(34-27)22-9-5-2-6-10-22)24(36)17-21-11-12-25(33-18-21)35-15-13-23(14-16-35)37-19-20-7-3-1-4-8-20;18-15-6-7-17(19-12-15)20-10-8-16(9-11-20)21-13-14-4-2-1-3-5-14;6-5-2-1-4(3-7-5)8(9)10/h1-12,18,23H,13-17,19H2;1-7,12,16H,8-11,13,18H2;1-3H
InChIKeyNHXBQWWYLWJKCC-UHFFFAOYSA-N
XLogP10.86
TPSA175.87 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.46
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone with MolForge

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Related Compounds

N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 72545310
N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]pyridin-3-yl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212340
2-(4-Chlorophenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 58431667
2-[6-[4-(3-Chloro-2-pyridinyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58431682
N-(6-(4-(3-chloropyridin-2-yl)piperazin-1-yl)pyridin-3-yl)-2-phenyl-4-(trifluoromethyl)oxazole-5-carboxamide
CID 67409540
N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pyridin-3-yl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 68245752
2-[6-[4-[2-(2-Chlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 123884877
4-(5-Amino-2-pyridinyl)-1-benzylpiperazin-2-one;1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one;1-benzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)piperazin-2-one;piperazin-2-one
CID 157052279
1-(5-Amino-2-pyridinyl)piperidin-4-one;2-chloro-5-nitropyridine;1-(5-nitro-2-pyridinyl)piperidin-4-one;1-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]piperidin-4-one;piperidin-4-one
CID 157407541
3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;2-chloro-5-nitropyridine;3-[1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 157859874
6-(4-Benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine
CID 158011344
2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
CID 158182739

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 159785555) is 2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is Nc1ccc(N2CCC(OCc3ccccc3)CC2)nc1.O=C(Cc1ccc(N2CCC(OCc3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is NHXBQWWYLWJKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3.C17H21N3O.C5H3ClN2O2/c30-29(31,32)27-26(38-28(34-27)22-9-5-2-6-10-22)24(36)17-21-11-12-25(33-18-21)35-15-13-23(14-16-35)37-19-20-7-3-1-4-8-20;18-15-6-7-17(19-12-15)20-10-8-16(9-11-20)21-13-14-4-2-1-3-5-14;6-5-2-1-4(3-7-5)8(9)10/h1-12,18,23H,13-17,19H2;1-7,12,16H,8-11,13,18H2;1-3H.
What are the key properties of 2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 963.46 g/mol, XLogP of 10.86, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 159785555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).