(2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide

C13H18F3N3O3 — CID 110867508

IUPAC(2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O3/c14-13(15,16)12(22)18-6-3-8(4-7-18)11(21)19-5-1-2-9(19)10(17)20/h8-9H,1-7H2,(H2,17,20)/t9-/m0/s1
InChIKeyAOTJEKJTWRTKCL-VIFPVBQESA-N
MW321.30 g/mol
LogP0.26
Rot. Bonds2

About (2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 110867508) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is (2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID110867508
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name(2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O3/c14-13(15,16)12(22)18-6-3-8(4-7-18)11(21)19-5-1-2-9(19)10(17)20/h8-9H,1-7H2,(H2,17,20)/t9-/m0/s1
InChIKeyAOTJEKJTWRTKCL-VIFPVBQESA-N
XLogP0.26
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 142656009
1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 62735060
2,2,2-trifluoro-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344018
1-[4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110364785
1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide
CID 103637569
1-(2,2,3,3-tetrafluoropropanoyl)pyrrolidine-2-carboxamide
CID 103733524
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108932472
1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid
CID 4552138
1-[4-(2,6-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110755890
4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991584
1-(6-methylpiperidine-3-carbonyl)pyrrolidine-2-carboxamide
CID 43212211
1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110411251

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide (CID 110867508) is (2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of (2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is AOTJEKJTWRTKCL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18F3N3O3/c14-13(15,16)12(22)18-6-3-8(4-7-18)11(21)19-5-1-2-9(19)10(17)20/h8-9H,1-7H2,(H2,17,20)/t9-/m0/s1.
What are the key properties of (2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 321.30 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110867508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).