2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

C23H23F4N3O5 — CID 46903368

IUPAC2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F
InChIInChI=1S/C23H23F4N3O5/c24-16-3-1-2-4-17(16)30-22(33)29-12-5-6-18-14(7-12)15-8-13(34-19(10-31)21(15)35-18)9-20(32)28-11-23(25,26)27/h1-7,13,15,19,21,31H,8-11H2,(H,28,32)(H2,29,30,33)/t13-,15-,19-,21+/m0/s1
InChIKeyJNBFYQYHHCPVEU-QDTKGZOSSA-N
MW497.45 g/mol
LogP3.53
Rot. Bonds6

About 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 46903368) has the molecular formula C23H23F4N3O5 and a molecular weight of 497.45 g/mol. Its IUPAC name is 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID46903368
Molecular FormulaC23H23F4N3O5
Molecular Weight497.45 g/mol
Exact Mass497.16
IUPAC Name2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F
InChIInChI=1S/C23H23F4N3O5/c24-16-3-1-2-4-17(16)30-22(33)29-12-5-6-18-14(7-12)15-8-13(34-19(10-31)21(15)35-18)9-20(32)28-11-23(25,26)27/h1-7,13,15,19,21,31H,8-11H2,(H,28,32)(H2,29,30,33)/t13-,15-,19-,21+/m0/s1
InChIKeyJNBFYQYHHCPVEU-QDTKGZOSSA-N
XLogP3.53
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 46903368) is 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F.
What is the InChIKey of 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is JNBFYQYHHCPVEU-QDTKGZOSSA-N. The full InChI is InChI=1S/C23H23F4N3O5/c24-16-3-1-2-4-17(16)30-22(33)29-12-5-6-18-14(7-12)15-8-13(34-19(10-31)21(15)35-18)9-20(32)28-11-23(25,26)27/h1-7,13,15,19,21,31H,8-11H2,(H,28,32)(H2,29,30,33)/t13-,15-,19-,21+/m0/s1.
What are the key properties of 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 497.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 46903368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).