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

C16H28F3N3O — CID 97055526

IUPACtrans-(1R,3R)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide
SMILESCC(C)NC(=O)[C@@H]1CCC[C@@H](N[C@@H]2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C16H28F3N3O/c1-11(2)20-15(23)12-4-3-5-13(8-12)21-14-6-7-22(9-14)10-16(17,18)19/h11-14,21H,3-10H2,1-2H3,(H,20,23)/t12-,13-,14-/m1/s1
InChIKeyZAQANLFMKNHLLK-MGPQQGTHSA-N
MW335.41 g/mol
LogP2.30
Rot. Bonds5

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

trans-(1R,3R)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide (PubChem CID 97055526) has the molecular formula C16H28F3N3O and a molecular weight of 335.41 g/mol. Its IUPAC name is trans-(1R,3R)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide
PubChem CID97055526
Molecular FormulaC16H28F3N3O
Molecular Weight335.41 g/mol
Exact Mass335.22
IUPAC Nametrans-(1R,3R)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide
SMILESCC(C)NC(=O)[C@@H]1CCC[C@@H](N[C@@H]2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C16H28F3N3O/c1-11(2)20-15(23)12-4-3-5-13(8-12)21-14-6-7-22(9-14)10-16(17,18)19/h11-14,21H,3-10H2,1-2H3,(H,20,23)/t12-,13-,14-/m1/s1
InChIKeyZAQANLFMKNHLLK-MGPQQGTHSA-N
XLogP2.30
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 9838664
CID 9838664
CID 10220206
CID 10220206
CID 44458594
CID 44458594
CID 44458603
CID 44458603
CID 44458617
CID 44458617
CID 44402967
CID 44402967
CID 44402971
CID 44402971
CID 44402972
CID 44402972
CID 44433617
CID 44433617
CID 44402970
CID 44402970
CID 59657940
CID 59657940
CID 45252513
CID 45252513

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide (CID 97055526) is trans-(1R,3R)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide is CC(C)NC(=O)[C@@H]1CCC[C@@H](N[C@@H]2CCN(CC(F)(F)F)C2)C1.
What is the InChIKey of trans-(1R,3R)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is ZAQANLFMKNHLLK-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H28F3N3O/c1-11(2)20-15(23)12-4-3-5-13(8-12)21-14-6-7-22(9-14)10-16(17,18)19/h11-14,21H,3-10H2,1-2H3,(H,20,23)/t12-,13-,14-/m1/s1.
What are the key properties of trans-(1R,3R)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide?
trans-(1R,3R)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 97055526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).