2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid

C22H32F3N3O9 — CID 167221771

IUPAC2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nccc(C(F)(F)F)n1)CO[C@@H]2COCCOCCOCCOCC(=O)O
InChIInChI=1S/C22H32F3N3O9/c1-21(2)36-18-14(27-20-26-4-3-16(28-20)22(23,24)25)11-35-15(19(18)37-21)12-33-9-7-31-5-6-32-8-10-34-13-17(29)30/h3-4,14-15,18-19H,5-13H2,1-2H3,(H,29,30)(H,26,27,28)/t14-,15+,18+,19-/m0/s1
InChIKeySEBQSRVCNUUMFU-SFUIVIKGSA-N
MW539.50 g/mol
LogP1.35
Rot. Bonds15

About 2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 167221771) has the molecular formula C22H32F3N3O9 and a molecular weight of 539.50 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID167221771
Molecular FormulaC22H32F3N3O9
Molecular Weight539.50 g/mol
Exact Mass539.21
IUPAC Name2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nccc(C(F)(F)F)n1)CO[C@@H]2COCCOCCOCCOCC(=O)O
InChIInChI=1S/C22H32F3N3O9/c1-21(2)36-18-14(27-20-26-4-3-16(28-20)22(23,24)25)11-35-15(19(18)37-21)12-33-9-7-31-5-6-32-8-10-34-13-17(29)30/h3-4,14-15,18-19H,5-13H2,1-2H3,(H,29,30)(H,26,27,28)/t14-,15+,18+,19-/m0/s1
InChIKeySEBQSRVCNUUMFU-SFUIVIKGSA-N
XLogP1.35
TPSA139.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.50
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 167221771) is 2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nccc(C(F)(F)F)n1)CO[C@@H]2COCCOCCOCCOCC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is SEBQSRVCNUUMFU-SFUIVIKGSA-N. The full InChI is InChI=1S/C22H32F3N3O9/c1-21(2)36-18-14(27-20-26-4-3-16(28-20)22(23,24)25)11-35-15(19(18)37-21)12-33-9-7-31-5-6-32-8-10-34-13-17(29)30/h3-4,14-15,18-19H,5-13H2,1-2H3,(H,29,30)(H,26,27,28)/t14-,15+,18+,19-/m0/s1.
What are the key properties of 2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 539.50 g/mol, XLogP of 1.35, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 167221771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).