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LGNZEPXXOYTATK-UHFFFAOYSA-N

C32H31F3N2O4 — CID 121383721

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(C(F)(F)F)cc3)CC43CCOCC3)CC2)cc1
InChIInChI=1S/C32H31F3N2O4/c1-40-29(39)22-7-11-23(12-8-22)31(13-14-31)36-28(38)25-3-2-4-26-27(25)37(20-30(26)15-17-41-18-16-30)19-21-5-9-24(10-6-21)32(33,34)35/h2-12H,13-20H2,1H3,(H,36,38)
InChIKeyLGNZEPXXOYTATK-UHFFFAOYSA-N
MW564.60 g/mol
LogP5.98
Rot. Bonds6

About LGNZEPXXOYTATK-UHFFFAOYSA-N

LGNZEPXXOYTATK-UHFFFAOYSA-N (PubChem CID 121383721) has the molecular formula C32H31F3N2O4 and a molecular weight of 564.60 g/mol. Its IUPAC name is methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

Compound NameLGNZEPXXOYTATK-UHFFFAOYSA-N
PubChem CID121383721
Molecular FormulaC32H31F3N2O4
Molecular Weight564.60 g/mol
Exact Mass564.22
IUPAC Namemethyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(C(F)(F)F)cc3)CC43CCOCC3)CC2)cc1
InChIInChI=1S/C32H31F3N2O4/c1-40-29(39)22-7-11-23(12-8-22)31(13-14-31)36-28(38)25-3-2-4-26-27(25)37(20-30(26)15-17-41-18-16-30)19-21-5-9-24(10-6-21)32(33,34)35/h2-12H,13-20H2,1H3,(H,36,38)
InChIKeyLGNZEPXXOYTATK-UHFFFAOYSA-N
XLogP5.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of LGNZEPXXOYTATK-UHFFFAOYSA-N?
The IUPAC name of LGNZEPXXOYTATK-UHFFFAOYSA-N (CID 121383721) is methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate.
What is the SMILES notation for LGNZEPXXOYTATK-UHFFFAOYSA-N?
The canonical SMILES for LGNZEPXXOYTATK-UHFFFAOYSA-N is COC(=O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(C(F)(F)F)cc3)CC43CCOCC3)CC2)cc1.
What is the InChIKey of LGNZEPXXOYTATK-UHFFFAOYSA-N?
The InChIKey is LGNZEPXXOYTATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N2O4/c1-40-29(39)22-7-11-23(12-8-22)31(13-14-31)36-28(38)25-3-2-4-26-27(25)37(20-30(26)15-17-41-18-16-30)19-21-5-9-24(10-6-21)32(33,34)35/h2-12H,13-20H2,1H3,(H,36,38).
What are the key properties of LGNZEPXXOYTATK-UHFFFAOYSA-N?
LGNZEPXXOYTATK-UHFFFAOYSA-N has a molecular weight of 564.60 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for LGNZEPXXOYTATK-UHFFFAOYSA-N is sourced from PubChem (CID 121383721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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