(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one

C21H14F5N3O5 — CID 158552925

IUPAC(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one
SMILESCOc1cnc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14F5N3O5/c1-33-19-10-28-15(9-16(19)29(31)32)17(30)8-12(20-13(22)3-2-6-27-20)11-4-5-18(14(23)7-11)34-21(24,25)26/h2-7,9-10,12H,8H2,1H3/t12-/m0/s1
InChIKeyLODNOEFBFSTMHV-LBPRGKRZSA-N
MW483.35 g/mol
LogP4.98
Rot. Bonds8

About (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one

(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one (PubChem CID 158552925) has the molecular formula C21H14F5N3O5 and a molecular weight of 483.35 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one
PubChem CID158552925
Molecular FormulaC21H14F5N3O5
Molecular Weight483.35 g/mol
Exact Mass483.09
IUPAC Name(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one
SMILESCOc1cnc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14F5N3O5/c1-33-19-10-28-15(9-16(19)29(31)32)17(30)8-12(20-13(22)3-2-6-27-20)11-4-5-18(14(23)7-11)34-21(24,25)26/h2-7,9-10,12H,8H2,1H3/t12-/m0/s1
InChIKeyLODNOEFBFSTMHV-LBPRGKRZSA-N
XLogP4.98
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 54.98
H-Bond Donors ≤ 50
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

1-[5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]ethanone
CID 44300789
4-(2-Fluoro-4-methoxyphenyl)-5-((6-(trifluoromethyl)pyridin-3-yl)methoxy)picolinamide
CID 122539671
4-(4-Fluorophenyl)-5-(2-(methyl(2-(trifluoromethyl)pyridin-4-yl)amino)ethoxy)picolinamide
CID 122539598
5'-((3,5-Difluorobenzyl)oxy)-6-(trifluoromethyl)[3,4'-bipyridine]-2'-carboxamide
CID 122539675
2-(2,3-Dimethylpyridyl)-1-(4-methoxy-3-nitrophenyl)ethan-1-one
CID 3110599
3-{2-[3,4-Bis(difluoromethoxy)phenyl]-2-(2-carbomethoxy-5-pyridyl)ethyl}pyridine-N-oxide
CID 69615385
N-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide
CID 71144171
4-amino-N-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxypyridine-2-carboxamide
CID 71144231
4-amino-N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxypyridine-2-carboxamide
CID 71144232
(S)-4-Amino-N-((3-fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)-5-methoxypicolinamide
CID 71144233
(S)-N-((3-Fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)-5-methoxy-4-nitropicolinamide
CID 71144521
N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-4-nitropyridine-2-carboxamide
CID 71144522

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one?
The IUPAC name of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one (CID 158552925) is (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one.
What is the SMILES notation for (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one?
The canonical SMILES for (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one is COc1cnc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one?
The InChIKey is LODNOEFBFSTMHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H14F5N3O5/c1-33-19-10-28-15(9-16(19)29(31)32)17(30)8-12(20-13(22)3-2-6-27-20)11-4-5-18(14(23)7-11)34-21(24,25)26/h2-7,9-10,12H,8H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one?
(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one has a molecular weight of 483.35 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one is sourced from PubChem (CID 158552925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).