[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone

C22H24F3N5O — CID 169104386

IUPAC[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1)N1CC2(CC(c3ncn[nH]3)C2)C1
InChIInChI=1S/C22H24F3N5O/c23-22(24,25)21(5-6-21)17-3-1-14(2-4-17)16-9-29(10-16)19(31)30-11-20(12-30)7-15(8-20)18-26-13-27-28-18/h1-4,13,15-16H,5-12H2,(H,26,27,28)
InChIKeyGBOXOIXDUGKFRE-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.80
Rot. Bonds3

About [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone

[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone (PubChem CID 169104386) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
PubChem CID169104386
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1)N1CC2(CC(c3ncn[nH]3)C2)C1
InChIInChI=1S/C22H24F3N5O/c23-22(24,25)21(5-6-21)17-3-1-14(2-4-17)16-9-29(10-16)19(31)30-11-20(12-30)7-15(8-20)18-26-13-27-28-18/h1-4,13,15-16H,5-12H2,(H,26,27,28)
InChIKeyGBOXOIXDUGKFRE-UHFFFAOYSA-N
XLogP3.80
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-{[1-(2-Fluorophenyl)cyclopentyl]methyl}-4-(4H-1,2,4-triazol-3-YL)piperidine-1-carboxamide
CID 122571908
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166083942
[6-[(2,4-Difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166083944
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 166083971
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084049
[6-(3-Cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084053
3-Cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone
CID 166084071
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]methanone
CID 166084087
[6-[(2,4-Difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(5-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084118
[6-[(2,4-Difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084155
[6-(5-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
CID 166084186
[3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084193

Frequently Asked Questions

What is the IUPAC name of [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone?
The IUPAC name of [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone (CID 169104386) is [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone?
The canonical SMILES for [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone is O=C(N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1)N1CC2(CC(c3ncn[nH]3)C2)C1.
What is the InChIKey of [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone?
The InChIKey is GBOXOIXDUGKFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O/c23-22(24,25)21(5-6-21)17-3-1-14(2-4-17)16-9-29(10-16)19(31)30-11-20(12-30)7-15(8-20)18-26-13-27-28-18/h1-4,13,15-16H,5-12H2,(H,26,27,28).
What are the key properties of [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone?
[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone has a molecular weight of 431.46 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).