(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

C25H27F5N4O4 — CID 167221529

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167221529) has the molecular formula C25H27F5N4O4 and a molecular weight of 542.51 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
• PubChem CID: 167221529
• Molecular Formula: C25H27F5N4O4
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.20
• IUPAC Name: (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
• SMILES: COc1c([C@H]2[C@H](C(=O)Nc3cccc(C(=O)N4CCNCC4)n3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
• InChI: InChI=1S/C25H27F5N4O4/c1-13-18(14-7-8-15(26)19(27)20(14)37-3)21(38-24(13,2)25(28,29)30)22(35)33-17-6-4-5-16(32-17)23(36)34-11-9-31-10-12-34/h4-8,13,18,21,31H,9-12H2,1-3H3,(H,32,33,35)/t13-,18-,21+,24+/m0/s1
• InChIKey: ZFYNCBHLGLJSAI-HTKNNQJKSA-N
• XLogP: 3.49
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
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-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167221529) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(piperazine-1-carbonyl)-2-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-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3cccc(C(=O)N4CCNCC4)n3)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-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The InChIKey is ZFYNCBHLGLJSAI-HTKNNQJKSA-N. The full InChI is InChI=1S/C25H27F5N4O4/c1-13-18(14-7-8-15(26)19(27)20(14)37-3)21(38-24(13,2)25(28,29)30)22(35)33-17-6-4-5-16(32-17)23(36)34-11-9-31-10-12-34/h4-8,13,18,21,31H,9-12H2,1-3H3,(H,32,33,35)/t13-,18-,21+,24+/m0/s1.

What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 542.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 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-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167221529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).