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

C16H18F3N3O — CID 138016722

IUPACN-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(NC[C@]12CNC[C@@]1(C(F)(F)F)C2)N1Cc2ccccc2C1
InChIInChI=1S/C16H18F3N3O/c17-16(18,19)15-7-14(15,8-20-10-15)9-21-13(23)22-5-11-3-1-2-4-12(11)6-22/h1-4,20H,5-10H2,(H,21,23)/t14-,15-/m0/s1
InChIKeyXHGXFOASAKTBFC-GJZGRUSLSA-N
MW325.33 g/mol
LogP2.25
Rot. Bonds2

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

N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 138016722) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID138016722
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC NameN-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(NC[C@]12CNC[C@@]1(C(F)(F)F)C2)N1Cc2ccccc2C1
InChIInChI=1S/C16H18F3N3O/c17-16(18,19)15-7-14(15,8-20-10-15)9-21-13(23)22-5-11-3-1-2-4-12(11)6-22/h1-4,20H,5-10H2,(H,21,23)/t14-,15-/m0/s1
InChIKeyXHGXFOASAKTBFC-GJZGRUSLSA-N
XLogP2.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
4-methyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]benzamide
CID 138011837
N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]propanamide
CID 138011835
2-cyclobutyl-N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]benzamide
CID 138011742
1-(3-methylphenyl)-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]cyclopropane-1-carboxamide
CID 138011807
3-piperidin-4-yl-N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]propanamide
CID 138011792
N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
CID 115616978
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 113214312
1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
CID 154770536
3-(1,3-dihydroisoindol-2-yl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]propanamide
CID 124752089
7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
CID 62230506
1-(1,3-dihydroisoindol-2-yl)-2-(3-methylazetidin-3-yl)oxyethanone
CID 102611591

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide (CID 138016722) is N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide is O=C(NC[C@]12CNC[C@@]1(C(F)(F)F)C2)N1Cc2ccccc2C1.
What is the InChIKey of N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is XHGXFOASAKTBFC-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H18F3N3O/c17-16(18,19)15-7-14(15,8-20-10-15)9-21-13(23)22-5-11-3-1-2-4-12(11)6-22/h1-4,20H,5-10H2,(H,21,23)/t14-,15-/m0/s1.
What are the key properties of N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide?
N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 325.33 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 138016722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).