2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

C26H28F3N5O2 — CID 71611876

IUPAC2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3n[nH]c(-c4ccccc4C(F)(F)F)n3)cn1)CC2
InChIInChI=1S/C26H28F3N5O2/c27-26(28,29)20-4-2-1-3-19(20)24-31-23(32-33-24)18-5-6-21(30-16-18)34-13-11-25(12-14-34)9-7-17(8-10-25)15-22(35)36/h1-6,16-17H,7-15H2,(H,35,36)(H,31,32,33)
InChIKeyKNNWYYKGMICKSQ-UHFFFAOYSA-N
MW499.54 g/mol
LogP5.80
Rot. Bonds5

About 2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 71611876) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID71611876
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Name2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3n[nH]c(-c4ccccc4C(F)(F)F)n3)cn1)CC2
InChIInChI=1S/C26H28F3N5O2/c27-26(28,29)20-4-2-1-3-19(20)24-31-23(32-33-24)18-5-6-21(30-16-18)34-13-11-25(12-14-34)9-7-17(8-10-25)15-22(35)36/h1-6,16-17H,7-15H2,(H,35,36)(H,31,32,33)
InChIKeyKNNWYYKGMICKSQ-UHFFFAOYSA-N
XLogP5.80
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 71611876) is 2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is O=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3n[nH]c(-c4ccccc4C(F)(F)F)n3)cn1)CC2.
What is the InChIKey of 2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is KNNWYYKGMICKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c27-26(28,29)20-4-2-1-3-19(20)24-31-23(32-33-24)18-5-6-21(30-16-18)34-13-11-25(12-14-34)9-7-17(8-10-25)15-22(35)36/h1-6,16-17H,7-15H2,(H,35,36)(H,31,32,33).
What are the key properties of 2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 499.54 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 71611876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).