N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine

C32H39F2NO8 — CID 11029032

IUPACN-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine
SMILESFc1cc(F)cc(CNCc2cc3cc(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)c1
InChIInChI=1S/C32H39F2NO8/c33-27-17-25(18-28(34)21-27)23-35-24-26-19-29-22-30(20-26)41-14-10-37-6-8-39-12-16-43-32-4-2-1-3-31(32)42-15-11-38-7-5-36-9-13-40-29/h1-4,17-22,35H,5-16,23-24H2
InChIKeyHTAXJIFTSIFRJR-UHFFFAOYSA-N
MW603.66 g/mol
LogP4.55
Rot. Bonds4

About N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine

N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine (PubChem CID 11029032) has the molecular formula C32H39F2NO8 and a molecular weight of 603.66 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine
PubChem CID11029032
Molecular FormulaC32H39F2NO8
Molecular Weight603.66 g/mol
Exact Mass603.26
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine
SMILESFc1cc(F)cc(CNCc2cc3cc(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)c1
InChIInChI=1S/C32H39F2NO8/c33-27-17-25(18-28(34)21-27)23-35-24-26-19-29-22-30(20-26)41-14-10-37-6-8-39-12-16-43-32-4-2-1-3-31(32)42-15-11-38-7-5-36-9-13-40-29/h1-4,17-22,35H,5-16,23-24H2
InChIKeyHTAXJIFTSIFRJR-UHFFFAOYSA-N
XLogP4.55
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.66
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine (CID 11029032) is N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine is Fc1cc(F)cc(CNCc2cc3cc(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine?
The InChIKey is HTAXJIFTSIFRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2NO8/c33-27-17-25(18-28(34)21-27)23-35-24-26-19-29-22-30(20-26)41-14-10-37-6-8-39-12-16-43-32-4-2-1-3-31(32)42-15-11-38-7-5-36-9-13-40-29/h1-4,17-22,35H,5-16,23-24H2.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine?
N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine has a molecular weight of 603.66 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine is sourced from PubChem (CID 11029032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).