cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone

C16H18F3N3O — CID 154831085

IUPACcyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone
SMILESO=C(C1CC1)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21
InChIInChI=1S/C16H18F3N3O/c17-16(18,19)12-3-4-14(20-7-12)21-8-11-5-6-22(13(11)9-21)15(23)10-1-2-10/h3-4,7,10-11,13H,1-2,5-6,8-9H2
InChIKeyIPPVXTIOMXPKOG-UHFFFAOYSA-N
MW325.33 g/mol
LogP2.55
Rot. Bonds2

About cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone

cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone (PubChem CID 154831085) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone
PubChem CID154831085
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Namecyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone
SMILESO=C(C1CC1)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21
InChIInChI=1S/C16H18F3N3O/c17-16(18,19)12-3-4-14(20-7-12)21-8-11-5-6-22(13(11)9-21)15(23)10-1-2-10/h3-4,7,10-11,13H,1-2,5-6,8-9H2
InChIKeyIPPVXTIOMXPKOG-UHFFFAOYSA-N
XLogP2.55
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxyphenyl)-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone
CID 154831290
1-(2,3-dihydroindol-1-yl)-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone
CID 163346611
(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 94895243
morpholin-4-yl-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 165434630
(2,6-dimethylmorpholin-4-yl)-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 17447797
[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid
CID 67400916
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 63721228
N-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxamide
CID 165434491
4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid
CID 90744981
N,N,4-trimethyl-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]piperazine-2-carboxamide
CID 110086636
3,4-dihydro-1H-isoquinolin-2-yl-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 35811782
1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-amine;dihydrochloride
CID 91623900

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone?
The IUPAC name of cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone (CID 154831085) is cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone?
The canonical SMILES for cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone is O=C(C1CC1)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21.
What is the InChIKey of cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone?
The InChIKey is IPPVXTIOMXPKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O/c17-16(18,19)12-3-4-14(20-7-12)21-8-11-5-6-22(13(11)9-21)15(23)10-1-2-10/h3-4,7,10-11,13H,1-2,5-6,8-9H2.
What are the key properties of cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone?
cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone has a molecular weight of 325.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone is sourced from PubChem (CID 154831085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).