3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid

C26H26F3NO4 — CID 146471160

IUPAC3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(-c2ccc([C@@H]3CC34CCN(C(=O)C3CCCO3)CC4)cc2)c1
InChIInChI=1S/C26H26F3NO4/c27-26(28,29)20-8-7-18(24(32)33)14-19(20)16-3-5-17(6-4-16)21-15-25(21)9-11-30(12-10-25)23(31)22-2-1-13-34-22/h3-8,14,21-22H,1-2,9-13,15H2,(H,32,33)/t21-,22?/m0/s1
InChIKeyZCYRODKFAGKVDH-HMTLIYDFSA-N
MW473.49 g/mol
LogP5.35
Rot. Bonds4

About 3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid

3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid (PubChem CID 146471160) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is 3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid
PubChem CID146471160
Molecular FormulaC26H26F3NO4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(-c2ccc([C@@H]3CC34CCN(C(=O)C3CCCO3)CC4)cc2)c1
InChIInChI=1S/C26H26F3NO4/c27-26(28,29)20-8-7-18(24(32)33)14-19(20)16-3-5-17(6-4-16)21-15-25(21)9-11-30(12-10-25)23(31)22-2-1-13-34-22/h3-8,14,21-22H,1-2,9-13,15H2,(H,32,33)/t21-,22?/m0/s1
InChIKeyZCYRODKFAGKVDH-HMTLIYDFSA-N
XLogP5.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid (CID 146471160) is 3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)c(-c2ccc([C@@H]3CC34CCN(C(=O)C3CCCO3)CC4)cc2)c1.
What is the InChIKey of 3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid?
The InChIKey is ZCYRODKFAGKVDH-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H26F3NO4/c27-26(28,29)20-8-7-18(24(32)33)14-19(20)16-3-5-17(6-4-16)21-15-25(21)9-11-30(12-10-25)23(31)22-2-1-13-34-22/h3-8,14,21-22H,1-2,9-13,15H2,(H,32,33)/t21-,22?/m0/s1.
What are the key properties of 3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid?
3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 473.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 146471160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).