(3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

C25H24F3N5O3 — CID 57399792

IUPAC(3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cccnn1)N1CCC2(CC1)C[C@H](c1cccc(Oc3ccc(C(F)(F)F)cn3)c1)CO2
InChIInChI=1S/C25H24F3N5O3/c26-25(27,28)19-6-7-22(29-15-19)36-20-4-1-3-17(13-20)18-14-24(35-16-18)8-11-33(12-9-24)23(34)31-21-5-2-10-30-32-21/h1-7,10,13,15,18H,8-9,11-12,14,16H2,(H,31,32,34)/t18-/m0/s1
InChIKeyGOUKEBGEYYLMGX-SFHVURJKSA-N
MW499.49 g/mol
LogP5.25
Rot. Bonds4

About (3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

(3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 57399792) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is (3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name(3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID57399792
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name(3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cccnn1)N1CCC2(CC1)C[C@H](c1cccc(Oc3ccc(C(F)(F)F)cn3)c1)CO2
InChIInChI=1S/C25H24F3N5O3/c26-25(27,28)19-6-7-22(29-15-19)36-20-4-1-3-17(13-20)18-14-24(35-16-18)8-11-33(12-9-24)23(34)31-21-5-2-10-30-32-21/h1-7,10,13,15,18H,8-9,11-12,14,16H2,(H,31,32,34)/t18-/m0/s1
InChIKeyGOUKEBGEYYLMGX-SFHVURJKSA-N
XLogP5.25
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of (3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (CID 57399792) is (3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for (3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for (3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is O=C(Nc1cccnn1)N1CCC2(CC1)C[C@H](c1cccc(Oc3ccc(C(F)(F)F)cn3)c1)CO2.
What is the InChIKey of (3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is GOUKEBGEYYLMGX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c26-25(27,28)19-6-7-22(29-15-19)36-20-4-1-3-17(13-20)18-14-24(35-16-18)8-11-33(12-9-24)23(34)31-21-5-2-10-30-32-21/h1-7,10,13,15,18H,8-9,11-12,14,16H2,(H,31,32,34)/t18-/m0/s1.
What are the key properties of (3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
(3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 499.49 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 57399792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).