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

C22H22ClF3N2O5 — CID 166159822

IUPACmethyl 4-[[(2R,3S,4S,5R)-3-(3-chloro-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]2c2cccc(Cl)c2OC)ccn1
InChIInChI=1S/C22H22ClF3N2O5/c1-11-16(13-6-5-7-14(23)17(13)31-3)18(33-21(11,2)22(24,25)26)19(29)28-12-8-9-27-15(10-12)20(30)32-4/h5-11,16,18H,1-4H3,(H,27,28,29)/t11-,16-,18+,21+/m0/s1
InChIKeyYZJCWYIXSVUSDV-NMBAHDCASA-N
MW486.87 g/mol
LogP4.61
Rot. Bonds5

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

methyl 4-[[(2R,3S,4S,5R)-3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 166159822) has the molecular formula C22H22ClF3N2O5 and a molecular weight of 486.87 g/mol. Its IUPAC name is methyl 4-[[(2R,3S,4S,5R)-3-(3-chloro-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-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
PubChem CID166159822
Molecular FormulaC22H22ClF3N2O5
Molecular Weight486.87 g/mol
Exact Mass486.12
IUPAC Namemethyl 4-[[(2R,3S,4S,5R)-3-(3-chloro-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]2c2cccc(Cl)c2OC)ccn1
InChIInChI=1S/C22H22ClF3N2O5/c1-11-16(13-6-5-7-14(23)17(13)31-3)18(33-21(11,2)22(24,25)26)19(29)28-12-8-9-27-15(10-12)20(30)32-4/h5-11,16,18H,1-4H3,(H,27,28,29)/t11-,16-,18+,21+/m0/s1
InChIKeyYZJCWYIXSVUSDV-NMBAHDCASA-N
XLogP4.61
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.87
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046672
methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
CID 166159512
(2S,3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 170407687
4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047000
methyl 4-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
CID 166161613
3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 175556526
4-[[(2R,3R,4R,5S)-3-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 170349408
(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
4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 167221197
4-[[(2S,3S,4R,5R)-3-(5-deuterio-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047029
4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 167221966
4-[[(2R,3R,4S,5R)-3-[3,4-difluoro-2-(trideuteriomethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156535781

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,3S,4S,5R)-3-(3-chloro-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-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate (CID 166159822) is methyl 4-[[(2R,3S,4S,5R)-3-(3-chloro-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-chloro-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-chloro-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]2c2cccc(Cl)c2OC)ccn1.
What is the InChIKey of methyl 4-[[(2R,3S,4S,5R)-3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is YZJCWYIXSVUSDV-NMBAHDCASA-N. The full InChI is InChI=1S/C22H22ClF3N2O5/c1-11-16(13-6-5-7-14(23)17(13)31-3)18(33-21(11,2)22(24,25)26)19(29)28-12-8-9-27-15(10-12)20(30)32-4/h5-11,16,18H,1-4H3,(H,27,28,29)/t11-,16-,18+,21+/m0/s1.
What are the key properties of methyl 4-[[(2R,3S,4S,5R)-3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate?
methyl 4-[[(2R,3S,4S,5R)-3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 486.87 g/mol, XLogP of 4.61, 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-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 166159822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).