[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone

C25H35F3N6O — CID 170059999

IUPAC[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
SMILESO=C(N1CCC(c2nc(C3CC3)n[nH]2)CC1)N1CC(C23CC(CCNC4(C(F)(F)F)CC4)(C2)C3)C1
InChIInChI=1S/C25H35F3N6O/c26-25(27,28)24(5-6-24)29-8-7-22-13-23(14-22,15-22)18-11-34(12-18)21(35)33-9-3-17(4-10-33)20-30-19(31-32-20)16-1-2-16/h16-18,29H,1-15H2,(H,30,31,32)
InChIKeyLMXOOJVQQPJGFR-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.16
Rot. Bonds7

About [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone

[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (PubChem CID 170059999) has the molecular formula C25H35F3N6O and a molecular weight of 492.59 g/mol. Its IUPAC name is [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
PubChem CID170059999
Molecular FormulaC25H35F3N6O
Molecular Weight492.59 g/mol
Exact Mass492.28
IUPAC Name[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
SMILESO=C(N1CCC(c2nc(C3CC3)n[nH]2)CC1)N1CC(C23CC(CCNC4(C(F)(F)F)CC4)(C2)C3)C1
InChIInChI=1S/C25H35F3N6O/c26-25(27,28)24(5-6-24)29-8-7-22-13-23(14-22,15-22)18-11-34(12-18)21(35)33-9-3-17(4-10-33)20-30-19(31-32-20)16-1-2-16/h16-18,29H,1-15H2,(H,30,31,32)
InChIKeyLMXOOJVQQPJGFR-UHFFFAOYSA-N
XLogP4.16
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The IUPAC name of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (CID 170059999) is [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone.
What is the SMILES notation for [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The canonical SMILES for [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is O=C(N1CCC(c2nc(C3CC3)n[nH]2)CC1)N1CC(C23CC(CCNC4(C(F)(F)F)CC4)(C2)C3)C1.
What is the InChIKey of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The InChIKey is LMXOOJVQQPJGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N6O/c26-25(27,28)24(5-6-24)29-8-7-22-13-23(14-22,15-22)18-11-34(12-18)21(35)33-9-3-17(4-10-33)20-30-19(31-32-20)16-1-2-16/h16-18,29H,1-15H2,(H,30,31,32).
What are the key properties of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone has a molecular weight of 492.59 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[3-[2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is sourced from PubChem (CID 170059999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).