(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C21H22F5N3O5 — CID 166583806

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166583806) has the molecular formula C21H22F5N3O5 and a molecular weight of 491.41 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
• PubChem CID: 166583806
• Molecular Formula: C21H22F5N3O5
• Molecular Weight: 491.41 g/mol
• Exact Mass: 491.15
• IUPAC Name: (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
• SMILES: COc1c([C@H]2[C@H](C(=O)Nc3cnc([C@H](O)CO)nc3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
• InChI: InChI=1S/C21H22F5N3O5/c1-9-14(11-4-5-12(22)15(23)16(11)33-3)17(34-20(9,2)21(24,25)26)19(32)29-10-6-27-18(28-7-10)13(31)8-30/h4-7,9,13-14,17,30-31H,8H2,1-3H3,(H,29,32)/t9-,13+,14-,17+,20+/m0/s1
• InChIKey: POEYYUMCBLSOPP-OPSDWVBASA-N
• XLogP: 2.87
• TPSA: 113.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.41
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166583806) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3cnc([C@H](O)CO)nc3)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)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The InChIKey is POEYYUMCBLSOPP-OPSDWVBASA-N. The full InChI is InChI=1S/C21H22F5N3O5/c1-9-14(11-4-5-12(22)15(23)16(11)33-3)17(34-20(9,2)21(24,25)26)19(32)29-10-6-27-18(28-7-10)13(31)8-30/h4-7,9,13-14,17,30-31H,8H2,1-3H3,(H,29,32)/t9-,13+,14-,17+,20+/m0/s1.

What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 491.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166583806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).