(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C31H32F4N6O5 — CID 59108788

About (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59108788) has the molecular formula C31H32F4N6O5 and a molecular weight of 644.63 g/mol. Its IUPAC name is (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 59108788
• Molecular Formula: C31H32F4N6O5
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.24
• IUPAC Name: (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H]2C[C@@H](Cc3cc4cncnc4o3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C31H32F4N6O5/c1-30(2,29-37-13-25(46-29)18-3-5-21(32)6-4-18)41-8-7-40(24(15-41)26(42)38-16-31(33,34)35)14-23-10-19(28(43)45-23)9-22-11-20-12-36-17-39-27(20)44-22/h3-6,11-13,17,19,23-24H,7-10,14-16H2,1-2H3,(H,38,42)/t19-,23+,24+/m1/s1
• InChIKey: PMJUDFHAVNSJPC-YGOYIFOWSA-N
• XLogP: 4.09
• TPSA: 126.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108788) is (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H]2C[C@@H](Cc3cc4cncnc4o3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1.

What is the InChIKey of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is PMJUDFHAVNSJPC-YGOYIFOWSA-N. The full InChI is InChI=1S/C31H32F4N6O5/c1-30(2,29-37-13-25(46-29)18-3-5-21(32)6-4-18)41-8-7-40(24(15-41)26(42)38-16-31(33,34)35)14-23-10-19(28(43)45-23)9-22-11-20-12-36-17-39-27(20)44-22/h3-6,11-13,17,19,23-24H,7-10,14-16H2,1-2H3,(H,38,42)/t19-,23+,24+/m1/s1.

What are the key properties of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 644.63 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).