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

C30H30F3N3O5 — CID 54647112

IUPAC2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1
InChIInChI=1S/C30H30F3N3O5/c31-30(32,33)19-6-8-20(9-7-19)35-29(39)36-21-10-11-25-23(14-21)24-15-22(40-26(17-37)28(24)41-25)16-27(38)34-13-12-18-4-2-1-3-5-18/h1-11,14,22,24,26,28,37H,12-13,15-17H2,(H,34,38)(H2,35,36,39)/t22-,24-,26+,28+/m0/s1
InChIKeyHHORGFBYQNPTJA-SFNAGVRGSA-N
MW569.58 g/mol
LogP5.09
Rot. Bonds8

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

2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide (PubChem CID 54647112) has the molecular formula C30H30F3N3O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
PubChem CID54647112
Molecular FormulaC30H30F3N3O5
Molecular Weight569.58 g/mol
Exact Mass569.21
IUPAC Name2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1
InChIInChI=1S/C30H30F3N3O5/c31-30(32,33)19-6-8-20(9-7-19)35-29(39)36-21-10-11-25-23(14-21)24-15-22(40-26(17-37)28(24)41-25)16-27(38)34-13-12-18-4-2-1-3-5-18/h1-11,14,22,24,26,28,37H,12-13,15-17H2,(H,34,38)(H2,35,36,39)/t22-,24-,26+,28+/m0/s1
InChIKeyHHORGFBYQNPTJA-SFNAGVRGSA-N
XLogP5.09
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide with MolForge

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Related Compounds

2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54646500
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid
CID 54646110
2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 54646689
2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54647199
2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
CID 54648033
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
CID 54647567
N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54646396
2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
CID 54646942
N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
CID 54648569
methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 54647577
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
CID 54646295
2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
CID 54645908

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide (CID 54647112) is 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide is O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1.
What is the InChIKey of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is HHORGFBYQNPTJA-SFNAGVRGSA-N. The full InChI is InChI=1S/C30H30F3N3O5/c31-30(32,33)19-6-8-20(9-7-19)35-29(39)36-21-10-11-25-23(14-21)24-15-22(40-26(17-37)28(24)41-25)16-27(38)34-13-12-18-4-2-1-3-5-18/h1-11,14,22,24,26,28,37H,12-13,15-17H2,(H,34,38)(H2,35,36,39)/t22-,24-,26+,28+/m0/s1.
What are the key properties of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide?
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 569.58 g/mol, XLogP of 5.09, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 54647112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).