9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide

C24H23F3N4O3 — CID 71679345

IUPAC9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESN#Cc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)CCO3)cc1
InChIInChI=1S/C24H23F3N4O3/c25-24(26,27)19-5-7-20(8-6-19)29-22(33)31-13-14-34-23(16-31)9-11-30(12-10-23)21(32)18-3-1-17(15-28)2-4-18/h1-8H,9-14,16H2,(H,29,33)
InChIKeyJMTRLVFYHIGWKT-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.12
Rot. Bonds2

About 9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide

9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (PubChem CID 71679345) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound Name9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
PubChem CID71679345
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESN#Cc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)CCO3)cc1
InChIInChI=1S/C24H23F3N4O3/c25-24(26,27)19-5-7-20(8-6-19)29-22(33)31-13-14-34-23(16-31)9-11-30(12-10-23)21(32)18-3-1-17(15-28)2-4-18/h1-8H,9-14,16H2,(H,29,33)
InChIKeyJMTRLVFYHIGWKT-UHFFFAOYSA-N
XLogP4.12
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of 9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (CID 71679345) is 9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for 9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for 9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is N#Cc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)CCO3)cc1.
What is the InChIKey of 9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The InChIKey is JMTRLVFYHIGWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c25-24(26,27)19-5-7-20(8-6-19)29-22(33)31-13-14-34-23(16-31)9-11-30(12-10-23)21(32)18-3-1-17(15-28)2-4-18/h1-8H,9-14,16H2,(H,29,33).
What are the key properties of 9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide has a molecular weight of 472.47 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 71679345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).