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

C28H32F3N5O4 — CID 54755801

IUPACN-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESO=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C28H32F3N5O4/c29-28(30,31)19-4-7-23-22(12-19)27(34-36(23)9-10-37)32-13-26(38)33-20-14-35(15-20)21-5-1-17(2-6-21)18-3-8-24-25(11-18)40-16-39-24/h3-4,7-8,11-12,17,20-21,37H,1-2,5-6,9-10,13-16H2,(H,32,34)(H,33,38)
InChIKeyNAWKYIASORHDMZ-UHFFFAOYSA-N
MW559.59 g/mol
LogP3.71
Rot. Bonds8

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

N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (PubChem CID 54755801) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
PubChem CID54755801
Molecular FormulaC28H32F3N5O4
Molecular Weight559.59 g/mol
Exact Mass559.24
IUPAC NameN-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESO=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C28H32F3N5O4/c29-28(30,31)19-4-7-23-22(12-19)27(34-36(23)9-10-37)32-13-26(38)33-20-14-35(15-20)21-5-1-17(2-6-21)18-3-8-24-25(11-18)40-16-39-24/h3-4,7-8,11-12,17,20-21,37H,1-2,5-6,9-10,13-16H2,(H,32,34)(H,33,38)
InChIKeyNAWKYIASORHDMZ-UHFFFAOYSA-N
XLogP3.71
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (CID 54755801) is N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is O=C(CNc1nn(CCO)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-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The InChIKey is NAWKYIASORHDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O4/c29-28(30,31)19-4-7-23-22(12-19)27(34-36(23)9-10-37)32-13-26(38)33-20-14-35(15-20)21-5-1-17(2-6-21)18-3-8-24-25(11-18)40-16-39-24/h3-4,7-8,11-12,17,20-21,37H,1-2,5-6,9-10,13-16H2,(H,32,34)(H,33,38).
What are the key properties of N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide has a molecular weight of 559.59 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is sourced from PubChem (CID 54755801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).