(3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C12H18F3N3O — CID 138626372

IUPAC(3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@H]2CC2N1
InChIInChI=1S/C12H18F3N3O/c13-12(14,15)6-18-2-1-8(5-18)16-11(19)10-4-7-3-9(7)17-10/h7-10,17H,1-6H2,(H,16,19)/t7-,8?,9?,10+/m1/s1
InChIKeyDFONRSIVUGVFDE-WOOKNIGNSA-N
MW277.29 g/mol
LogP0.49
Rot. Bonds3

About (3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 138626372) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is (3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID138626372
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name(3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@H]2CC2N1
InChIInChI=1S/C12H18F3N3O/c13-12(14,15)6-18-2-1-8(5-18)16-11(19)10-4-7-3-9(7)17-10/h7-10,17H,1-6H2,(H,16,19)/t7-,8?,9?,10+/m1/s1
InChIKeyDFONRSIVUGVFDE-WOOKNIGNSA-N
XLogP0.49
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3S,5S)-N-cyclopropyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 130878717
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
N-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]cyclopropanecarboxamide
CID 163345445
(1S,3S,5S)-N-cyclopentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 131065859
tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 167448349
N-(1-ethylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119831836
N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclobutanecarboxamide
CID 165434516
(1R,3S,5R)-N-(thiolan-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 131019792
2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085498
3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboxamide
CID 60606505
tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 126642847
N-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide
CID 126774083

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 138626372) is (3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is O=C(NC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@H]2CC2N1.
What is the InChIKey of (3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is DFONRSIVUGVFDE-WOOKNIGNSA-N. The full InChI is InChI=1S/C12H18F3N3O/c13-12(14,15)6-18-2-1-8(5-18)16-11(19)10-4-7-3-9(7)17-10/h7-10,17H,1-6H2,(H,16,19)/t7-,8?,9?,10+/m1/s1.
What are the key properties of (3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 277.29 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 138626372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).