(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C22H23F5N2O6 — CID 166158898

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccc([C@@H](O)CO)[n+]([O-])c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C22H23F5N2O6/c1-10-16(12-5-6-13(23)17(24)18(12)34-3)19(35-21(10,2)22(25,26)27)20(32)28-11-4-7-14(15(31)9-30)29(33)8-11/h4-8,10,15-16,19,30-31H,9H2,1-3H3,(H,28,32)/t10-,15-,16-,19+,21+/m0/s1
InChIKeyYNBCEXDQCDSLKY-PEHJGKTGSA-N
MW506.42 g/mol
LogP2.71
Rot. Bonds6

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166158898) has the molecular formula C22H23F5N2O6 and a molecular weight of 506.42 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166158898
Molecular FormulaC22H23F5N2O6
Molecular Weight506.42 g/mol
Exact Mass506.15
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccc([C@@H](O)CO)[n+]([O-])c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C22H23F5N2O6/c1-10-16(12-5-6-13(23)17(24)18(12)34-3)19(35-21(10,2)22(25,26)27)20(32)28-11-4-7-14(15(31)9-30)29(33)8-11/h4-8,10,15-16,19,30-31H,9H2,1-3H3,(H,28,32)/t10-,15-,16-,19+,21+/m0/s1
InChIKeyYNBCEXDQCDSLKY-PEHJGKTGSA-N
XLogP2.71
TPSA114.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.42
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166158898) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccc([C@@H](O)CO)[n+]([O-])c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is YNBCEXDQCDSLKY-PEHJGKTGSA-N. The full InChI is InChI=1S/C22H23F5N2O6/c1-10-16(12-5-6-13(23)17(24)18(12)34-3)19(35-21(10,2)22(25,26)27)20(32)28-11-4-7-14(15(31)9-30)29(33)8-11/h4-8,10,15-16,19,30-31H,9H2,1-3H3,(H,28,32)/t10-,15-,16-,19+,21+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 506.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1,2-dihydroxyethyl]-1-oxidopyridin-1-ium-3-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166158898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).