ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C31H27ClF8N5O6PS — CID 142340241

About ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142340241) has the molecular formula C31H27ClF8N5O6PS and a molecular weight of 816.06 g/mol. Its IUPAC name is ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 142340241
• Molecular Formula: C31H27ClF8N5O6PS
• Molecular Weight: 816.06 g/mol
• Exact Mass: 815.10
• IUPAC Name: ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC(OP(NC(=O)OC(C)C)Oc3c(F)c(F)c(F)c(F)c3F)C(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C31H27ClF8N5O6PS/c1-4-48-29(46)19-17(42-27(28-41-7-8-53-28)43-25(19)15-6-5-14(33)9-16(15)32)10-45-11-18(31(39,40)12-45)50-52(44-30(47)49-13(2)3)51-26-23(37)21(35)20(34)22(36)24(26)38/h5-9,13,18,25H,4,10-12H2,1-3H3,(H,42,43)(H,44,47)/t18?,25-,52?/m0/s1
• InChIKey: BUBZTCAPXMDNKZ-RPNRXZJFSA-N
• XLogP: 7.32
• TPSA: 123.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.06
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 142340241) is ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(OP(NC(=O)OC(C)C)Oc3c(F)c(F)c(F)c(F)c3F)C(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is BUBZTCAPXMDNKZ-RPNRXZJFSA-N. The full InChI is InChI=1S/C31H27ClF8N5O6PS/c1-4-48-29(46)19-17(42-27(28-41-7-8-53-28)43-25(19)15-6-5-14(33)9-16(15)32)10-45-11-18(31(39,40)12-45)50-52(44-30(47)49-13(2)3)51-26-23(37)21(35)20(34)22(36)24(26)38/h5-9,13,18,25H,4,10-12H2,1-3H3,(H,42,43)(H,44,47)/t18?,25-,52?/m0/s1.

What are the key properties of ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 816.06 g/mol, XLogP of 7.32, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[3,3-difluoro-4-[(2,3,4,5,6-pentafluorophenoxy)-(propan-2-yloxycarbonylamino)phosphanyl]oxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142340241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).