N-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide

C21H26F3N3O4 — CID 69470889

IUPACN-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
SMILESO=C(NCC1C2CN(CC(=O)N3CCCC3CO)CC12)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O4/c22-21(23,24)31-15-5-1-3-13(7-15)20(30)25-8-16-17-9-26(10-18(16)17)11-19(29)27-6-2-4-14(27)12-28/h1,3,5,7,14,16-18,28H,2,4,6,8-12H2,(H,25,30)
InChIKeyHSSISEOFUTWQQZ-UHFFFAOYSA-N
MW441.45 g/mol
LogP1.48
Rot. Bonds7

About N-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide

N-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide (PubChem CID 69470889) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is N-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
PubChem CID69470889
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC NameN-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
SMILESO=C(NCC1C2CN(CC(=O)N3CCCC3CO)CC12)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O4/c22-21(23,24)31-15-5-1-3-13(7-15)20(30)25-8-16-17-9-26(10-18(16)17)11-19(29)27-6-2-4-14(27)12-28/h1,3,5,7,14,16-18,28H,2,4,6,8-12H2,(H,25,30)
InChIKeyHSSISEOFUTWQQZ-UHFFFAOYSA-N
XLogP1.48
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide (CID 69470889) is N-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide is O=C(NCC1C2CN(CC(=O)N3CCCC3CO)CC12)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is HSSISEOFUTWQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4/c22-21(23,24)31-15-5-1-3-13(7-15)20(30)25-8-16-17-9-26(10-18(16)17)11-19(29)27-6-2-4-14(27)12-28/h1,3,5,7,14,16-18,28H,2,4,6,8-12H2,(H,25,30).
What are the key properties of N-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide?
N-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 441.45 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 69470889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).