N-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide

C25H32F3N5O6 — CID 10674305

IUPACN-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
SMILESCO[C@H]1C[C@H](N=[N+]=[N-])[C@@H](O[C@@H]2CCC[C@@H](CN(C(=O)C(F)(F)F)[C@H](C)c3ccccc3)O2)[C@@H]2OC(=O)N(C)[C@@H]21
InChIInChI=1S/C25H32F3N5O6/c1-14(15-8-5-4-6-9-15)33(23(34)25(26,27)28)13-16-10-7-11-19(37-16)38-21-17(30-31-29)12-18(36-3)20-22(21)39-24(35)32(20)2/h4-6,8-9,14,16-22H,7,10-13H2,1-3H3/t14-,16+,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyLSTHCUWDZHLHIU-HHKWNCQBSA-N
MW555.55 g/mol
LogP4.34
Rot. Bonds8

About N-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide

N-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 10674305) has the molecular formula C25H32F3N5O6 and a molecular weight of 555.55 g/mol. Its IUPAC name is N-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound NameN-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
PubChem CID10674305
Molecular FormulaC25H32F3N5O6
Molecular Weight555.55 g/mol
Exact Mass555.23
IUPAC NameN-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
SMILESCO[C@H]1C[C@H](N=[N+]=[N-])[C@@H](O[C@@H]2CCC[C@@H](CN(C(=O)C(F)(F)F)[C@H](C)c3ccccc3)O2)[C@@H]2OC(=O)N(C)[C@@H]21
InChIInChI=1S/C25H32F3N5O6/c1-14(15-8-5-4-6-9-15)33(23(34)25(26,27)28)13-16-10-7-11-19(37-16)38-21-17(30-31-29)12-18(36-3)20-22(21)39-24(35)32(20)2/h4-6,8-9,14,16-22H,7,10-13H2,1-3H3/t14-,16+,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyLSTHCUWDZHLHIU-HHKWNCQBSA-N
XLogP4.34
TPSA126.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of N-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide (CID 10674305) is N-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for N-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for N-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide is CO[C@H]1C[C@H](N=[N+]=[N-])[C@@H](O[C@@H]2CCC[C@@H](CN(C(=O)C(F)(F)F)[C@H](C)c3ccccc3)O2)[C@@H]2OC(=O)N(C)[C@@H]21.
What is the InChIKey of N-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is LSTHCUWDZHLHIU-HHKWNCQBSA-N. The full InChI is InChI=1S/C25H32F3N5O6/c1-14(15-8-5-4-6-9-15)33(23(34)25(26,27)28)13-16-10-7-11-19(37-16)38-21-17(30-31-29)12-18(36-3)20-22(21)39-24(35)32(20)2/h4-6,8-9,14,16-22H,7,10-13H2,1-3H3/t14-,16+,17+,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of N-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
N-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 555.55 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,6R)-6-[[(3aR,4S,6S,7R,7aR)-6-azido-4-methoxy-3-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]oxy]oxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 10674305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).