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

C20H20ClF3N4O5 — CID 89437214

IUPAC[(2R)-3-(2-chloro-4-nitroimidazol-2-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@](O)(COC(=O)N1CC=C(c2ccc(C(F)(F)F)cc2)CC1)CC1(Cl)N=CC([N+](=O)[O-])=N1
InChIInChI=1S/C20H20ClF3N4O5/c1-18(30,11-19(21)25-10-16(26-19)28(31)32)12-33-17(29)27-8-6-14(7-9-27)13-2-4-15(5-3-13)20(22,23)24/h2-6,10,30H,7-9,11-12H2,1H3/t18-,19?/m1/s1
InChIKeyGRJDVUKJMSWMQH-MRTLOADZSA-N
MW488.85 g/mol
LogP3.72
Rot. Bonds5

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

[(2R)-3-(2-chloro-4-nitroimidazol-2-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 89437214) has the molecular formula C20H20ClF3N4O5 and a molecular weight of 488.85 g/mol. Its IUPAC name is [(2R)-3-(2-chloro-4-nitroimidazol-2-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3-(2-chloro-4-nitroimidazol-2-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID89437214
Molecular FormulaC20H20ClF3N4O5
Molecular Weight488.85 g/mol
Exact Mass488.11
IUPAC Name[(2R)-3-(2-chloro-4-nitroimidazol-2-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@](O)(COC(=O)N1CC=C(c2ccc(C(F)(F)F)cc2)CC1)CC1(Cl)N=CC([N+](=O)[O-])=N1
InChIInChI=1S/C20H20ClF3N4O5/c1-18(30,11-19(21)25-10-16(26-19)28(31)32)12-33-17(29)27-8-6-14(7-9-27)13-2-4-15(5-3-13)20(22,23)24/h2-6,10,30H,7-9,11-12H2,1H3/t18-,19?/m1/s1
InChIKeyGRJDVUKJMSWMQH-MRTLOADZSA-N
XLogP3.72
TPSA117.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.85
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23081591
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71257282
2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142776500
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153154771
pentyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 143800976
tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167442337
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
benzyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90182373
2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 57336606

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(2-chloro-4-nitroimidazol-2-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of [(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) is [(2R)-3-(2-chloro-4-nitroimidazol-2-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for [(2R)-3-(2-chloro-4-nitroimidazol-2-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for [(2R)-3-(2-chloro-4-nitroimidazol-2-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@](O)(COC(=O)N1CC=C(c2ccc(C(F)(F)F)cc2)CC1)CC1(Cl)N=CC([N+](=O)[O-])=N1.
What is the InChIKey of [(2R)-3-(2-chloro-4-nitroimidazol-2-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GRJDVUKJMSWMQH-MRTLOADZSA-N. The full InChI is InChI=1S/C20H20ClF3N4O5/c1-18(30,11-19(21)25-10-16(26-19)28(31)32)12-33-17(29)27-8-6-14(7-9-27)13-2-4-15(5-3-13)20(22,23)24/h2-6,10,30H,7-9,11-12H2,1H3/t18-,19?/m1/s1.
What are the key properties of [(2R)-3-(2-chloro-4-nitroimidazol-2-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
[(2R)-3-(2-chloro-4-nitroimidazol-2-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 488.85 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(2-chloro-4-nitroimidazol-2-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 89437214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).