N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

C26H27F3N4O3 — CID 46208421

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCc1noc(NC(=O)N2CCC3(CC2)CC(c2cccc(-c4ccc(C(F)(F)F)cn4)c2)CO3)c1C
InChIInChI=1S/C26H27F3N4O3/c1-16-17(2)32-36-23(16)31-24(34)33-10-8-25(9-11-33)13-20(15-35-25)18-4-3-5-19(12-18)22-7-6-21(14-30-22)26(27,28)29/h3-7,12,14,20H,8-11,13,15H2,1-2H3,(H,31,34)
InChIKeyABHNKKUKUFQXTI-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.94
Rot. Bonds3

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 46208421) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID46208421
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCc1noc(NC(=O)N2CCC3(CC2)CC(c2cccc(-c4ccc(C(F)(F)F)cn4)c2)CO3)c1C
InChIInChI=1S/C26H27F3N4O3/c1-16-17(2)32-36-23(16)31-24(34)33-10-8-25(9-11-33)13-20(15-35-25)18-4-3-5-19(12-18)22-7-6-21(14-30-22)26(27,28)29/h3-7,12,14,20H,8-11,13,15H2,1-2H3,(H,31,34)
InChIKeyABHNKKUKUFQXTI-UHFFFAOYSA-N
XLogP5.94
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (CID 46208421) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is Cc1noc(NC(=O)N2CCC3(CC2)CC(c2cccc(-c4ccc(C(F)(F)F)cn4)c2)CO3)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is ABHNKKUKUFQXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-16-17(2)32-36-23(16)31-24(34)33-10-8-25(9-11-33)13-20(15-35-25)18-4-3-5-19(12-18)22-7-6-21(14-30-22)26(27,28)29/h3-7,12,14,20H,8-11,13,15H2,1-2H3,(H,31,34).
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 500.52 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 46208421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).