[3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone

C18H23F3N4O3 — CID 138380687

IUPAC[3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2(CO)C1
InChIInChI=1S/C18H23F3N4O3/c19-18(20,21)14-1-4-22-16(23-14)25-8-13-7-24(9-17(13,10-25)11-26)15(27)12-2-5-28-6-3-12/h1,4,12-13,26H,2-3,5-11H2
InChIKeyVRHCDAOQEGCKOS-UHFFFAOYSA-N
MW400.40 g/mol
LogP1.18
Rot. Bonds3

About [3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone

[3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone (PubChem CID 138380687) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is [3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
PubChem CID138380687
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Name[3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2(CO)C1
InChIInChI=1S/C18H23F3N4O3/c19-18(20,21)14-1-4-22-16(23-14)25-8-13-7-24(9-17(13,10-25)11-26)15(27)12-2-5-28-6-3-12/h1,4,12-13,26H,2-3,5-11H2
InChIKeyVRHCDAOQEGCKOS-UHFFFAOYSA-N
XLogP1.18
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone with MolForge

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Related Compounds

(3aS*,6aS*)-2-acetyl-5-[4-(trifluoromethyl)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72868720
(3aR*,6aR*)-2-allyl-5-[4-(trifluoromethyl)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72912842
(3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133117463
(3aR,6aR)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133138609
2,2-Dimethyl-1-{5-[4-(trifluoromethyl)pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}propan-1-one
CID 145883315
N-(oxan-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 145883554
2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 146110826
(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155830020
Oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155831826
(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155863252
4-(Hydroxymethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one
CID 168664300
2-[2-(4-Morpholinyl)ethyl]-7-[4-(trifluoromethyl)-2-pyrimidinyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 175641274

Frequently Asked Questions

What is the IUPAC name of [3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The IUPAC name of [3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone (CID 138380687) is [3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2(CO)C1.
What is the InChIKey of [3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The InChIKey is VRHCDAOQEGCKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c19-18(20,21)14-1-4-22-16(23-14)25-8-13-7-24(9-17(13,10-25)11-26)15(27)12-2-5-28-6-3-12/h1,4,12-13,26H,2-3,5-11H2.
What are the key properties of [3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
[3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone has a molecular weight of 400.40 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-(hydroxymethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 138380687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).