methyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate

C22H21F5N2O5 — CID 165176332

IUPACmethyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)ccn1
InChIInChI=1S/C22H21F5N2O5/c1-10-15(12-5-6-13(23)16(24)17(12)32-3)18(34-21(10,2)22(25,26)27)19(30)29-11-7-8-28-14(9-11)20(31)33-4/h5-10,15,18H,1-4H3,(H,28,29,30)/t10-,15-,18+,21+/m0/s1
InChIKeyGNDLYTZWEKXPDR-TZDAZOALSA-N
MW488.41 g/mol
LogP4.23
Rot. Bonds5

About methyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate

methyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 165176332) has the molecular formula C22H21F5N2O5 and a molecular weight of 488.41 g/mol. Its IUPAC name is methyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
PubChem CID165176332
Molecular FormulaC22H21F5N2O5
Molecular Weight488.41 g/mol
Exact Mass488.14
IUPAC Namemethyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)ccn1
InChIInChI=1S/C22H21F5N2O5/c1-10-15(12-5-6-13(23)16(24)17(12)32-3)18(34-21(10,2)22(25,26)27)19(30)29-11-7-8-28-14(9-11)20(31)33-4/h5-10,15,18H,1-4H3,(H,28,29,30)/t10-,15-,18+,21+/m0/s1
InChIKeyGNDLYTZWEKXPDR-TZDAZOALSA-N
XLogP4.23
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate (CID 165176332) is methyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate is COC(=O)c1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)ccn1.
What is the InChIKey of methyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is GNDLYTZWEKXPDR-TZDAZOALSA-N. The full InChI is InChI=1S/C22H21F5N2O5/c1-10-15(12-5-6-13(23)16(24)17(12)32-3)18(34-21(10,2)22(25,26)27)19(30)29-11-7-8-28-14(9-11)20(31)33-4/h5-10,15,18H,1-4H3,(H,28,29,30)/t10-,15-,18+,21+/m0/s1.
What are the key properties of methyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate?
methyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 488.41 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 165176332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).