3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide

C14H22F3N3O2 — CID 138016703

IUPAC3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide
SMILESCC(C)C1(O)CN(C(=O)NC[C@@]23CNC[C@]2(C(F)(F)F)C3)C1
InChIInChI=1S/C14H22F3N3O2/c1-9(2)12(22)7-20(8-12)10(21)19-5-11-3-13(11,6-18-4-11)14(15,16)17/h9,18,22H,3-8H2,1-2H3,(H,19,21)/t11-,13-/m1/s1
InChIKeySXBCGWSHWLNEPD-DGCLKSJQSA-N
MW321.34 g/mol
LogP0.94
Rot. Bonds3

About 3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide

3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide (PubChem CID 138016703) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide
PubChem CID138016703
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC Name3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide
SMILESCC(C)C1(O)CN(C(=O)NC[C@@]23CNC[C@]2(C(F)(F)F)C3)C1
InChIInChI=1S/C14H22F3N3O2/c1-9(2)12(22)7-20(8-12)10(21)19-5-11-3-13(11,6-18-4-11)14(15,16)17/h9,18,22H,3-8H2,1-2H3,(H,19,21)/t11-,13-/m1/s1
InChIKeySXBCGWSHWLNEPD-DGCLKSJQSA-N
XLogP0.94
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide
CID 138016720
N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]propanamide
CID 138011835
N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide
CID 138016722
4-methyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]benzamide
CID 138011837
1-cyclohexyl-N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]cyclopropane-1-carboxamide
CID 138011757
3-piperidin-4-yl-N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]propanamide
CID 138011792
1-(2-methoxyethyl)-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]pyrazole-4-carboxamide
CID 138011762
3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide
CID 138006800
2-cyclobutyl-N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]benzamide
CID 138011742
N-ethyl-2,6-diazaspiro[3.3]heptane-2-carboxamide
CID 142542161
1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-piperidin-4-ylpropan-1-one
CID 107220234
1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(propan-2-ylamino)ethanone
CID 107220230

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide?
The IUPAC name of 3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide (CID 138016703) is 3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide?
The canonical SMILES for 3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide is CC(C)C1(O)CN(C(=O)NC[C@@]23CNC[C@]2(C(F)(F)F)C3)C1.
What is the InChIKey of 3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide?
The InChIKey is SXBCGWSHWLNEPD-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H22F3N3O2/c1-9(2)12(22)7-20(8-12)10(21)19-5-11-3-13(11,6-18-4-11)14(15,16)17/h9,18,22H,3-8H2,1-2H3,(H,19,21)/t11-,13-/m1/s1.
What are the key properties of 3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide?
3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide has a molecular weight of 321.34 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-propan-2-yl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]azetidine-1-carboxamide is sourced from PubChem (CID 138016703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).