(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

C25H28F5N3O4 — CID 167211854

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167211854) has the molecular formula C25H28F5N3O4 and a molecular weight of 529.51 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
• PubChem CID: 167211854
• Molecular Formula: C25H28F5N3O4
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.20
• IUPAC Name: (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
• SMILES: COc1c([C@H]2[C@H](C(=O)Nc3ccnc([C@@H]4COCCN4C)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
• InChI: InChI=1S/C25H28F5N3O4/c1-13-19(15-5-6-16(26)20(27)21(15)35-4)22(37-24(13,2)25(28,29)30)23(34)32-14-7-8-31-17(11-14)18-12-36-10-9-33(18)3/h5-8,11,13,18-19,22H,9-10,12H2,1-4H3,(H,31,32,34)/t13-,18-,19-,22+,24+/m0/s1
• InChIKey: CKYQKALODJFJEH-MNLNTQONSA-N
• XLogP: 4.45
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167211854) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccnc([C@@H]4COCCN4C)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)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The InChIKey is CKYQKALODJFJEH-MNLNTQONSA-N. The full InChI is InChI=1S/C25H28F5N3O4/c1-13-19(15-5-6-16(26)20(27)21(15)35-4)22(37-24(13,2)25(28,29)30)23(34)32-14-7-8-31-17(11-14)18-12-36-10-9-33(18)3/h5-8,11,13,18-19,22H,9-10,12H2,1-4H3,(H,31,32,34)/t13-,18-,19-,22+,24+/m0/s1.

What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 529.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 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)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167211854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).