[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone

C21H31F2N5O2 — CID 170059844

IUPAC[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CCC(c2nc(C3CC3)n[nH]2)CC1)N1CC(OCC2CCC(F)(F)CC2)C1
InChIInChI=1S/C21H31F2N5O2/c22-21(23)7-3-14(4-8-21)13-30-17-11-28(12-17)20(29)27-9-5-16(6-10-27)19-24-18(25-26-19)15-1-2-15/h14-17H,1-13H2,(H,24,25,26)
InChIKeyZVZOFGLMKCMWFY-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.51
Rot. Bonds5

About [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone

[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone (PubChem CID 170059844) has the molecular formula C21H31F2N5O2 and a molecular weight of 423.51 g/mol. Its IUPAC name is [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone
PubChem CID170059844
Molecular FormulaC21H31F2N5O2
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Name[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CCC(c2nc(C3CC3)n[nH]2)CC1)N1CC(OCC2CCC(F)(F)CC2)C1
InChIInChI=1S/C21H31F2N5O2/c22-21(23)7-3-14(4-8-21)13-30-17-11-28(12-17)20(29)27-9-5-16(6-10-27)19-24-18(25-26-19)15-1-2-15/h14-17H,1-13H2,(H,24,25,26)
InChIKeyZVZOFGLMKCMWFY-UHFFFAOYSA-N
XLogP3.51
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone?
The IUPAC name of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone (CID 170059844) is [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone.
What is the SMILES notation for [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone?
The canonical SMILES for [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone is O=C(N1CCC(c2nc(C3CC3)n[nH]2)CC1)N1CC(OCC2CCC(F)(F)CC2)C1.
What is the InChIKey of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone?
The InChIKey is ZVZOFGLMKCMWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N5O2/c22-21(23)7-3-14(4-8-21)13-30-17-11-28(12-17)20(29)27-9-5-16(6-10-27)19-24-18(25-26-19)15-1-2-15/h14-17H,1-13H2,(H,24,25,26).
What are the key properties of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone?
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone has a molecular weight of 423.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 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-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 170059844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).