4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C22H21F6N3O4 — CID 169046672

About 4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 169046672) has the molecular formula C22H21F6N3O4 and a molecular weight of 505.42 g/mol. Its IUPAC name is 4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• PubChem CID: 169046672
• Molecular Formula: C22H21F6N3O4
• Molecular Weight: 505.42 g/mol
• Exact Mass: 505.14
• IUPAC Name: 4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• SMILES: COc1c([C@@H]2[C@H](C(=O)Nc3ccnc(C(N)=O)c3)OC(C)(C(F)(F)F)[C@H]2C)cccc1C(F)(F)F
• InChI: InChI=1S/C22H21F6N3O4/c1-10-15(12-5-4-6-13(16(12)34-3)21(23,24)25)17(35-20(10,2)22(26,27)28)19(33)31-11-7-8-30-14(9-11)18(29)32/h4-10,15,17H,1-3H3,(H2,29,32)(H,30,31,33)/t10-,15+,17+,20?/m0/s1
• InChIKey: CSKSAVQUSYFQTQ-HRIHSKJKSA-N
• XLogP: 4.29
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.42
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The IUPAC name of 4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 169046672) is 4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is COc1c([C@@H]2[C@H](C(=O)Nc3ccnc(C(N)=O)c3)OC(C)(C(F)(F)F)[C@H]2C)cccc1C(F)(F)F.

What is the InChIKey of 4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The InChIKey is CSKSAVQUSYFQTQ-HRIHSKJKSA-N. The full InChI is InChI=1S/C22H21F6N3O4/c1-10-15(12-5-4-6-13(16(12)34-3)21(23,24)25)17(35-20(10,2)22(26,27)28)19(33)31-11-7-8-30-14(9-11)18(29)32/h4-10,15,17H,1-3H3,(H2,29,32)(H,30,31,33)/t10-,15+,17+,20?/m0/s1.

What are the key properties of 4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 505.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 169046672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).