N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine

C32H39F2NO8 — CID 10941671

IUPACN-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine
SMILESFc1cc(F)cc(CNCc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)c1
InChIInChI=1S/C32H39F2NO8/c33-27-19-26(20-28(34)22-27)24-35-23-25-5-6-31-32(21-25)43-18-14-39-10-9-37-12-16-41-30-4-2-1-3-29(30)40-15-11-36-7-8-38-13-17-42-31/h1-6,19-22,35H,7-18,23-24H2
InChIKeyGWVACIXGJSYDJO-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[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine

N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine (PubChem CID 10941671) 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[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine
PubChem CID10941671
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[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine
SMILESFc1cc(F)cc(CNCc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)c1
InChIInChI=1S/C32H39F2NO8/c33-27-19-26(20-28(34)22-27)24-35-23-25-5-6-31-32(21-25)43-18-14-39-10-9-37-12-16-41-30-4-2-1-3-29(30)40-15-11-36-7-8-38-13-17-42-31/h1-6,19-22,35H,7-18,23-24H2
InChIKeyGWVACIXGJSYDJO-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[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine with MolForge

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Related Compounds

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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[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine (CID 10941671) is N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine is Fc1cc(F)cc(CNCc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine?
The InChIKey is GWVACIXGJSYDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2NO8/c33-27-19-26(20-28(34)22-27)24-35-23-25-5-6-31-32(21-25)43-18-14-39-10-9-37-12-16-41-30-4-2-1-3-29(30)40-15-11-36-7-8-38-13-17-42-31/h1-6,19-22,35H,7-18,23-24H2.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine?
N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-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[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methanamine is sourced from PubChem (CID 10941671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).