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

C21H26F3N3O4 — CID 90353502

IUPACN-[[3-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
SMILESO=C(NCC1C2CN(CC(=O)N3CCC(CO)C3)CC12)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O4/c22-21(23,24)31-15-3-1-2-14(6-15)20(30)25-7-16-17-9-26(10-18(16)17)11-19(29)27-5-4-13(8-27)12-28/h1-3,6,13,16-18,28H,4-5,7-12H2,(H,25,30)
InChIKeyHEYKCAYRLQWSAE-UHFFFAOYSA-N
MW441.45 g/mol
LogP1.33
Rot. Bonds7

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

N-[[3-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide (PubChem CID 90353502) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is N-[[3-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
PubChem CID90353502
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC NameN-[[3-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
SMILESO=C(NCC1C2CN(CC(=O)N3CCC(CO)C3)CC12)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O4/c22-21(23,24)31-15-3-1-2-14(6-15)20(30)25-7-16-17-9-26(10-18(16)17)11-19(29)27-5-4-13(8-27)12-28/h1-3,6,13,16-18,28H,4-5,7-12H2,(H,25,30)
InChIKeyHEYKCAYRLQWSAE-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[[3-(cyclopentylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
CID 68777168
N-[[3-[(2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
CID 90353531
N-[[3-[2-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
CID 90353390
N-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
CID 69472811
N-[[3-(cyclopentylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethyl)benzamide
CID 69471068
N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide
CID 69244116
N-[(1-acetylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 110736146
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 172646307
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
N-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-3-(trifluoromethoxy)benzamide
CID 508745
1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 68777875

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[3-(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-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide (CID 90353502) is N-[[3-[2-[3-(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-[3-(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-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide is O=C(NCC1C2CN(CC(=O)N3CCC(CO)C3)CC12)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[[3-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is HEYKCAYRLQWSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4/c22-21(23,24)31-15-3-1-2-14(6-15)20(30)25-7-16-17-9-26(10-18(16)17)11-19(29)27-5-4-13(8-27)12-28/h1-3,6,13,16-18,28H,4-5,7-12H2,(H,25,30).
What are the key properties of N-[[3-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide?
N-[[3-[2-[3-(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 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 90353502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).