[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H20ClF3N4O5 — CID 23081591

IUPAC[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(O)(COC(=O)N1CC=C(c2cccc(C(F)(F)F)c2)CC1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C20H20ClF3N4O5/c1-19(30,11-27-10-16(28(31)32)25-17(27)21)12-33-18(29)26-7-5-13(6-8-26)14-3-2-4-15(9-14)20(22,23)24/h2-5,9-10,30H,6-8,11-12H2,1H3
InChIKeyQSILIJCVEJYPNN-UHFFFAOYSA-N
MW488.85 g/mol
LogP4.14
Rot. Bonds6

About [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 23081591) has the molecular formula C20H20ClF3N4O5 and a molecular weight of 488.85 g/mol. Its IUPAC name is [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID23081591
Molecular FormulaC20H20ClF3N4O5
Molecular Weight488.85 g/mol
Exact Mass488.11
IUPAC Name[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(O)(COC(=O)N1CC=C(c2cccc(C(F)(F)F)c2)CC1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C20H20ClF3N4O5/c1-19(30,11-27-10-16(28(31)32)25-17(27)21)12-33-18(29)26-7-5-13(6-8-26)14-3-2-4-15(9-14)20(22,23)24/h2-5,9-10,30H,6-8,11-12H2,1H3
InChIKeyQSILIJCVEJYPNN-UHFFFAOYSA-N
XLogP4.14
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.85
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate
CID 69482297
[(2R)-3-(2-chloro-4-nitroimidazol-2-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89437214
2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 57336606
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol
CID 69479606
1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 141088104
tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159815368
1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-2-one
CID 15916641
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 24811617
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol
CID 69479628
tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140837257
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 130362833

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 23081591) is [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(O)(COC(=O)N1CC=C(c2cccc(C(F)(F)F)c2)CC1)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QSILIJCVEJYPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O5/c1-19(30,11-27-10-16(28(31)32)25-17(27)21)12-33-18(29)26-7-5-13(6-8-26)14-3-2-4-15(9-14)20(22,23)24/h2-5,9-10,30H,6-8,11-12H2,1H3.
What are the key properties of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 488.85 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 23081591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).