trans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide

C13H20F3N3O2 — CID 129429758

IUPACtrans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1CCCC[C@H]1N[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C13H20F3N3O2/c14-13(15,16)7-19-6-5-10(12(19)21)18-9-4-2-1-3-8(9)11(17)20/h8-10,18H,1-7H2,(H2,17,20)/t8-,9-,10+/m1/s1
InChIKeyCWCULIKULCJJDQ-BBBLOLIVSA-N
MW307.32 g/mol
LogP0.78
Rot. Bonds4

About trans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide

trans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide (PubChem CID 129429758) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide
PubChem CID129429758
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Nametrans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1CCCC[C@H]1N[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C13H20F3N3O2/c14-13(15,16)7-19-6-5-10(12(19)21)18-9-4-2-1-3-8(9)11(17)20/h8-10,18H,1-7H2,(H2,17,20)/t8-,9-,10+/m1/s1
InChIKeyCWCULIKULCJJDQ-BBBLOLIVSA-N
XLogP0.78
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide (CID 129429758) is trans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide is NC(=O)[C@@H]1CCCC[C@H]1N[C@H]1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of trans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is CWCULIKULCJJDQ-BBBLOLIVSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c14-13(15,16)7-19-6-5-10(12(19)21)18-9-4-2-1-3-8(9)11(17)20/h8-10,18H,1-7H2,(H2,17,20)/t8-,9-,10+/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide?
trans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 307.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 129429758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).