N-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide

C22H29F2N5O — CID 146071752

IUPACN-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide
SMILESCC(C)Cn1cnnc1C1CN(C(=O)Nc2cc(F)ccc2F)CC12CCCCC2
InChIInChI=1S/C22H29F2N5O/c1-15(2)11-29-14-25-27-20(29)17-12-28(13-22(17)8-4-3-5-9-22)21(30)26-19-10-16(23)6-7-18(19)24/h6-7,10,14-15,17H,3-5,8-9,11-13H2,1-2H3,(H,26,30)
InChIKeyPZFBXTJVSSPQNK-UHFFFAOYSA-N
MW417.50 g/mol
LogP4.79
Rot. Bonds4

About N-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide

N-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide (PubChem CID 146071752) has the molecular formula C22H29F2N5O and a molecular weight of 417.50 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide
PubChem CID146071752
Molecular FormulaC22H29F2N5O
Molecular Weight417.50 g/mol
Exact Mass417.23
IUPAC NameN-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide
SMILESCC(C)Cn1cnnc1C1CN(C(=O)Nc2cc(F)ccc2F)CC12CCCCC2
InChIInChI=1S/C22H29F2N5O/c1-15(2)11-29-14-25-27-20(29)17-12-28(13-22(17)8-4-3-5-9-22)21(30)26-19-10-16(23)6-7-18(19)24/h6-7,10,14-15,17H,3-5,8-9,11-13H2,1-2H3,(H,26,30)
InChIKeyPZFBXTJVSSPQNK-UHFFFAOYSA-N
XLogP4.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide?
The IUPAC name of N-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide (CID 146071752) is N-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide?
The canonical SMILES for N-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide is CC(C)Cn1cnnc1C1CN(C(=O)Nc2cc(F)ccc2F)CC12CCCCC2.
What is the InChIKey of N-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide?
The InChIKey is PZFBXTJVSSPQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O/c1-15(2)11-29-14-25-27-20(29)17-12-28(13-22(17)8-4-3-5-9-22)21(30)26-19-10-16(23)6-7-18(19)24/h6-7,10,14-15,17H,3-5,8-9,11-13H2,1-2H3,(H,26,30).
What are the key properties of N-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide?
N-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide has a molecular weight of 417.50 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 146071752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).