N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide

C26H28F3N5O3 — CID 54754969

IUPACN-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
SMILESO=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C26H28F3N5O3/c27-26(28,29)17-4-7-21-20(10-17)25(33-32-21)30-11-24(35)31-18-12-34(13-18)19-5-1-15(2-6-19)16-3-8-22-23(9-16)37-14-36-22/h3-4,7-10,15,18-19H,1-2,5-6,11-14H2,(H,31,35)(H2,30,32,33)
InChIKeyCHXGVUFRAUAFHM-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.25
Rot. Bonds6

About N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide

N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide (PubChem CID 54754969) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
PubChem CID54754969
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC NameN-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
SMILESO=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C26H28F3N5O3/c27-26(28,29)17-4-7-21-20(10-17)25(33-32-21)30-11-24(35)31-18-12-34(13-18)19-5-1-15(2-6-19)16-3-8-22-23(9-16)37-14-36-22/h3-4,7-10,15,18-19H,1-2,5-6,11-14H2,(H,31,35)(H2,30,32,33)
InChIKeyCHXGVUFRAUAFHM-UHFFFAOYSA-N
XLogP4.25
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide (CID 54754969) is N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide is O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?
The InChIKey is CHXGVUFRAUAFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c27-26(28,29)17-4-7-21-20(10-17)25(33-32-21)30-11-24(35)31-18-12-34(13-18)19-5-1-15(2-6-19)16-3-8-22-23(9-16)37-14-36-22/h3-4,7-10,15,18-19H,1-2,5-6,11-14H2,(H,31,35)(H2,30,32,33).
What are the key properties of N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?
N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide has a molecular weight of 515.54 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide is sourced from PubChem (CID 54754969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).