4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide

C21H21F5N3O5+ — CID 170941489

IUPAC4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3cc[n+](O)c(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H20F5N3O5/c1-9-14(11-4-5-12(22)15(23)16(11)33-3)17(34-20(9,2)21(24,25)26)19(31)28-10-6-7-29(32)13(8-10)18(27)30/h4-9,14,17,32H,1-3H3,(H2,27,30)/p+1/t9-,14+,17-,20+/m0/s1
InChIKeyHKQYUXQWHAABLQ-WJPGGDJGSA-O
MW490.41 g/mol
LogP2.68
Rot. Bonds5

About 4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide

4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide (PubChem CID 170941489) has the molecular formula C21H21F5N3O5+ and a molecular weight of 490.41 g/mol. Its IUPAC name is 4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide
PubChem CID170941489
Molecular FormulaC21H21F5N3O5+
Molecular Weight490.41 g/mol
Exact Mass490.14
IUPAC Name4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3cc[n+](O)c(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H20F5N3O5/c1-9-14(11-4-5-12(22)15(23)16(11)33-3)17(34-20(9,2)21(24,25)26)19(31)28-10-6-7-29(32)13(8-10)18(27)30/h4-9,14,17,32H,1-3H3,(H2,27,30)/p+1/t9-,14+,17-,20+/m0/s1
InChIKeyHKQYUXQWHAABLQ-WJPGGDJGSA-O
XLogP2.68
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide
CID 161144684
4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide
CID 170972721
4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide
CID 169047035
4-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide
CID 169047134
(2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 176882162
6-bromo-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 176860480
4-[[(2R,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-methylpyridine-2-carboxamide
CID 169046652
6-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxamide
CID 166160569
(2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 170959238
4-[[(2R,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide
CID 169047166
4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide
CID 169047039
6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047170

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide?
The IUPAC name of 4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide (CID 170941489) is 4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide is COc1c([C@@H]2[C@@H](C(=O)Nc3cc[n+](O)c(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of 4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide?
The InChIKey is HKQYUXQWHAABLQ-WJPGGDJGSA-O. The full InChI is InChI=1S/C21H20F5N3O5/c1-9-14(11-4-5-12(22)15(23)16(11)33-3)17(34-20(9,2)21(24,25)26)19(31)28-10-6-7-29(32)13(8-10)18(27)30/h4-9,14,17,32H,1-3H3,(H2,27,30)/p+1/t9-,14+,17-,20+/m0/s1.
What are the key properties of 4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide?
4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide has a molecular weight of 490.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170941489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).