1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

C15H20F3N5O2 — CID 140521100

IUPAC1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESN[C@H]1CN(c2cc(OCC(F)(F)F)ncn2)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C15H20F3N5O2/c16-15(17,18)8-25-13-5-12(20-9-21-13)22-6-10(19)11(7-22)23-4-2-1-3-14(23)24/h5,9-11H,1-4,6-8,19H2/t10-,11-/m0/s1
InChIKeyLOIJCUJQLGAMOE-QWRGUYRKSA-N
MW359.35 g/mol
LogP0.95
Rot. Bonds4

About 1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (PubChem CID 140521100) has the molecular formula C15H20F3N5O2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
PubChem CID140521100
Molecular FormulaC15H20F3N5O2
Molecular Weight359.35 g/mol
Exact Mass359.16
IUPAC Name1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESN[C@H]1CN(c2cc(OCC(F)(F)F)ncn2)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C15H20F3N5O2/c16-15(17,18)8-25-13-5-12(20-9-21-13)22-6-10(19)11(7-22)23-4-2-1-3-14(23)24/h5,9-11H,1-4,6-8,19H2/t10-,11-/m0/s1
InChIKeyLOIJCUJQLGAMOE-QWRGUYRKSA-N
XLogP0.95
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(6-piperidino-4-pyrimidinyloxy)ethyl]cyclopropanecarboxamide
CID 44069694
(2S)-1-(6-ethoxypyrimidin-4-yl)-N,N-diethylpyrrolidine-2-carboxamide
CID 97839669
4-propan-2-yloxy-6-[4-[(3S)-pyrrolidin-3-yl]piperazin-1-yl]pyrimidine
CID 171359572
4-Piperazin-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidine
CID 66747273
4-[6-(2,2,2-Trifluoroethoxy)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 89611759
1-[(3S,4S)-4-amino-1-[6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
CID 140521101
(2R)-1-(4-methoxypyrimidin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 32878062
(2S)-1-(4-methoxypyrimidin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 32878064
1-(4-methoxypyrimidin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 42957717
N-(6-methoxypyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 75440006
1-(6-ethoxypyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 75510036
(3S)-1-(6-ethoxypyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 97839681

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (CID 140521100) is 1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The canonical SMILES for 1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is N[C@H]1CN(c2cc(OCC(F)(F)F)ncn2)C[C@@H]1N1CCCCC1=O.
What is the InChIKey of 1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The InChIKey is LOIJCUJQLGAMOE-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20F3N5O2/c16-15(17,18)8-25-13-5-12(20-9-21-13)22-6-10(19)11(7-22)23-4-2-1-3-14(23)24/h5,9-11H,1-4,6-8,19H2/t10-,11-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one has a molecular weight of 359.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is sourced from PubChem (CID 140521100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).