[5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate

C26H28F3N3O4 — CID 135320776

IUPAC[5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1cccc(C(=O)N3CCCC3)c1)C2
InChIInChI=1S/C26H28F3N3O4/c27-26(28,29)19-13-21(17-30-16-19)36-24(34)32-10-6-25(7-11-32)14-22(15-25)35-20-5-3-4-18(12-20)23(33)31-8-1-2-9-31/h3-5,12-13,16-17,22H,1-2,6-11,14-15H2
InChIKeyKHMBXZGKDHSYME-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.16
Rot. Bonds4

About [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate

[5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135320776) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135320776
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name[5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1cccc(C(=O)N3CCCC3)c1)C2
InChIInChI=1S/C26H28F3N3O4/c27-26(28,29)19-13-21(17-30-16-19)36-24(34)32-10-6-25(7-11-32)14-22(15-25)35-20-5-3-4-18(12-20)23(33)31-8-1-2-9-31/h3-5,12-13,16-17,22H,1-2,6-11,14-15H2
InChIKeyKHMBXZGKDHSYME-UHFFFAOYSA-N
XLogP5.16
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate (CID 135320776) is [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate is O=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1cccc(C(=O)N3CCCC3)c1)C2.
What is the InChIKey of [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is KHMBXZGKDHSYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c27-26(28,29)19-13-21(17-30-16-19)36-24(34)32-10-6-25(7-11-32)14-22(15-25)35-20-5-3-4-18(12-20)23(33)31-8-1-2-9-31/h3-5,12-13,16-17,22H,1-2,6-11,14-15H2.
What are the key properties of [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate?
[5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 503.52 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-3-pyridinyl] 2-[3-(pyrrolidine-1-carbonyl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135320776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).