[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C30H31F6N5O4 — CID 130291253

About [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 130291253) has the molecular formula C30H31F6N5O4 and a molecular weight of 639.60 g/mol. Its IUPAC name is [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 130291253
• Molecular Formula: C30H31F6N5O4
• Molecular Weight: 639.60 g/mol
• Exact Mass: 639.23
• IUPAC Name: [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
• SMILES: NC(C(=O)Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCC(F)(F)F)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C30H31F6N5O4/c31-19-5-1-17(2-6-19)26(18-3-7-20(32)8-4-18)27(37)28(42)41-25-14-39-13-24(33)23(25)10-9-21-11-38-12-22(45-21)15-44-29(43)40-16-30(34,35)36/h1-8,13-14,21-22,26-27,38H,9-12,15-16,37H2,(H,40,43)(H,41,42)/t21-,22+,27?/m1/s1
• InChIKey: WWFVPJBZKNHVHN-OCTGXNKJSA-N
• XLogP: 4.17
• TPSA: 127.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.60
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 130291253) is [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is NC(C(=O)Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCC(F)(F)F)O1)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is WWFVPJBZKNHVHN-OCTGXNKJSA-N. The full InChI is InChI=1S/C30H31F6N5O4/c31-19-5-1-17(2-6-19)26(18-3-7-20(32)8-4-18)27(37)28(42)41-25-14-39-13-24(33)23(25)10-9-21-11-38-12-22(45-21)15-44-29(43)40-16-30(34,35)36/h1-8,13-14,21-22,26-27,38H,9-12,15-16,37H2,(H,40,43)(H,41,42)/t21-,22+,27?/m1/s1.

What are the key properties of [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 639.60 g/mol, XLogP of 4.17, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 130291253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).