2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone

C17H23F3N4O2 — CID 146110826

IUPAC2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCN1C[C@@H](CC(=O)N2CCC(c3nccc(C(F)(F)F)n3)CC2)[C@H](O)C1
InChIInChI=1S/C17H23F3N4O2/c1-23-9-12(13(25)10-23)8-15(26)24-6-3-11(4-7-24)16-21-5-2-14(22-16)17(18,19)20/h2,5,11-13,25H,3-4,6-10H2,1H3/t12-,13-/m1/s1
InChIKeyBWRIFCOLDOUBCI-CHWSQXEVSA-N
MW372.39 g/mol
LogP1.51
Rot. Bonds3

About 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone

2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 146110826) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID146110826
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCN1C[C@@H](CC(=O)N2CCC(c3nccc(C(F)(F)F)n3)CC2)[C@H](O)C1
InChIInChI=1S/C17H23F3N4O2/c1-23-9-12(13(25)10-23)8-15(26)24-6-3-11(4-7-24)16-21-5-2-14(22-16)17(18,19)20/h2,5,11-13,25H,3-4,6-10H2,1H3/t12-,13-/m1/s1
InChIKeyBWRIFCOLDOUBCI-CHWSQXEVSA-N
XLogP1.51
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 146110826) is 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone is CN1C[C@@H](CC(=O)N2CCC(c3nccc(C(F)(F)F)n3)CC2)[C@H](O)C1.
What is the InChIKey of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is BWRIFCOLDOUBCI-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-23-9-12(13(25)10-23)8-15(26)24-6-3-11(4-7-24)16-21-5-2-14(22-16)17(18,19)20/h2,5,11-13,25H,3-4,6-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 372.39 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 146110826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).