2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid

C25H31F2NO3 — CID 51002207

IUPAC2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid
SMILESCN(CC(F)(F)C(=O)O)c1ccc2cc(OC3CCC4(CCCCC4)CC3)ccc2c1
InChIInChI=1S/C25H31F2NO3/c1-28(17-25(26,27)23(29)30)20-7-5-19-16-22(8-6-18(19)15-20)31-21-9-13-24(14-10-21)11-3-2-4-12-24/h5-8,15-16,21H,2-4,9-14,17H2,1H3,(H,29,30)
InChIKeyDSKVZPWJCKMIKY-UHFFFAOYSA-N
MW431.52 g/mol
LogP6.27
Rot. Bonds6

About 2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid

2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid (PubChem CID 51002207) has the molecular formula C25H31F2NO3 and a molecular weight of 431.52 g/mol. Its IUPAC name is 2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid
PubChem CID51002207
Molecular FormulaC25H31F2NO3
Molecular Weight431.52 g/mol
Exact Mass431.23
IUPAC Name2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid
SMILESCN(CC(F)(F)C(=O)O)c1ccc2cc(OC3CCC4(CCCCC4)CC3)ccc2c1
InChIInChI=1S/C25H31F2NO3/c1-28(17-25(26,27)23(29)30)20-7-5-19-16-22(8-6-18(19)15-20)31-21-9-13-24(14-10-21)11-3-2-4-12-24/h5-8,15-16,21H,2-4,9-14,17H2,1H3,(H,29,30)
InChIKeyDSKVZPWJCKMIKY-UHFFFAOYSA-N
XLogP6.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid (CID 51002207) is 2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid is CN(CC(F)(F)C(=O)O)c1ccc2cc(OC3CCC4(CCCCC4)CC3)ccc2c1.
What is the InChIKey of 2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid?
The InChIKey is DSKVZPWJCKMIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2NO3/c1-28(17-25(26,27)23(29)30)20-7-5-19-16-22(8-6-18(19)15-20)31-21-9-13-24(14-10-21)11-3-2-4-12-24/h5-8,15-16,21H,2-4,9-14,17H2,1H3,(H,29,30).
What are the key properties of 2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid?
2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid has a molecular weight of 431.52 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[methyl-(6-spiro[5.5]undecan-3-yloxynaphthalen-2-yl)amino]propanoic acid is sourced from PubChem (CID 51002207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).