2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

C21H26F5NO2 — CID 118404705

IUPAC2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESCC(F)(F)c1cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H26F5NO2/c1-19(22,23)15-11-16(21(24,25)26)13-17(12-15)27-8-6-20(7-9-27)4-2-14(3-5-20)10-18(28)29/h11-14H,2-10H2,1H3,(H,28,29)
InChIKeyBKHWUEWCOPXAMW-UHFFFAOYSA-N
MW419.43 g/mol
LogP6.07
Rot. Bonds4

About 2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 118404705) has the molecular formula C21H26F5NO2 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID118404705
Molecular FormulaC21H26F5NO2
Molecular Weight419.43 g/mol
Exact Mass419.19
IUPAC Name2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESCC(F)(F)c1cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H26F5NO2/c1-19(22,23)15-11-16(21(24,25)26)13-17(12-15)27-8-6-20(7-9-27)4-2-14(3-5-20)10-18(28)29/h11-14H,2-10H2,1H3,(H,28,29)
InChIKeyBKHWUEWCOPXAMW-UHFFFAOYSA-N
XLogP6.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 118404705) is 2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is CC(F)(F)c1cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is BKHWUEWCOPXAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F5NO2/c1-19(22,23)15-11-16(21(24,25)26)13-17(12-15)27-8-6-20(7-9-27)4-2-14(3-5-20)10-18(28)29/h11-14H,2-10H2,1H3,(H,28,29).
What are the key properties of 2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 419.43 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 118404705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).