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

C21H14F5N3O5 — CID 149443740

IUPAC(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one
SMILESCOc1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1[N+](=O)[O-]
InChIInChI=1S/C21H14F5N3O5/c1-33-19-9-15(28-10-16(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
InChIKeyYWGQKDBOJDOOIV-LBPRGKRZSA-N
MW483.35 g/mol
LogP4.98
Rot. Bonds8

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

(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one (PubChem CID 149443740) 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-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one
PubChem CID149443740
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-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one
SMILESCOc1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1[N+](=O)[O-]
InChIInChI=1S/C21H14F5N3O5/c1-33-19-9-15(28-10-16(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
InChIKeyYWGQKDBOJDOOIV-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
(S)-6-(Benzyloxy)-N-((3-fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)-5-nitropicolinamide
CID 71144022
N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide
CID 71144024
(S)-N-((3-Fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)-4-methoxy-5-nitropicolinamide
CID 71144214
N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-methoxy-5-nitropyridine-2-carboxamide
CID 71144215
6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide
CID 71165428
(S)-N-(4-(3-fluoro-4-(trifluoromethoxy)phenyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)-5-nitropicolinamide
CID 73053990
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide
CID 89964580
6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide
CID 90124848
N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide
CID 90225831
[4-Methyl-6-(4-methylpyridin-2-yl)pyridin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 135252439
(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one
CID 147151078

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one?
The IUPAC name of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one (CID 149443740) is (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-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-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one?
The canonical SMILES for (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one is COc1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1[N+](=O)[O-].
What is the InChIKey of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one?
The InChIKey is YWGQKDBOJDOOIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H14F5N3O5/c1-33-19-9-15(28-10-16(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-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one?
(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-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-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one is sourced from PubChem (CID 149443740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).