[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

C25H28F3N5O — CID 166084186

IUPAC[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
SMILESO=C(N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1)N1CC2(CC(n3ncnc3C3CC3)C2)C1
InChIInChI=1S/C25H28F3N5O/c26-25(27,28)24(7-8-24)19-5-3-16(4-6-19)18-11-31(12-18)22(34)32-13-23(14-32)9-20(10-23)33-21(17-1-2-17)29-15-30-33/h3-6,15,17-18,20H,1-2,7-14H2
InChIKeyRFENKMQQEQCAPD-UHFFFAOYSA-N
MW471.53 g/mol
LogP4.61
Rot. Bonds4

About [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

[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 (PubChem CID 166084186) has the molecular formula C25H28F3N5O and a molecular weight of 471.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166084186
Molecular FormulaC25H28F3N5O
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name[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
SMILESO=C(N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1)N1CC2(CC(n3ncnc3C3CC3)C2)C1
InChIInChI=1S/C25H28F3N5O/c26-25(27,28)24(7-8-24)19-5-3-16(4-6-19)18-11-31(12-18)22(34)32-13-23(14-32)9-20(10-23)33-21(17-1-2-17)29-15-30-33/h3-6,15,17-18,20H,1-2,7-14H2
InChIKeyRFENKMQQEQCAPD-UHFFFAOYSA-N
XLogP4.61
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1)N1CC2(CC(n3ncnc3C3CC3)C2)C1.
What is the InChIKey of [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?
The InChIKey is RFENKMQQEQCAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O/c26-25(27,28)24(7-8-24)19-5-3-16(4-6-19)18-11-31(12-18)22(34)32-13-23(14-32)9-20(10-23)33-21(17-1-2-17)29-15-30-33/h3-6,15,17-18,20H,1-2,7-14H2.
What are the key properties of [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?
[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 has a molecular weight of 471.53 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166084186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).