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

C16H21F4N5O2 — CID 140521101

IUPAC1-[(3S,4S)-4-amino-1-[6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESN[C@H]1CN(c2cc(OCC(F)(F)C(F)F)ncn2)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C16H21F4N5O2/c17-15(18)16(19,20)8-27-13-5-12(22-9-23-13)24-6-10(21)11(7-24)25-4-2-1-3-14(25)26/h5,9-11,15H,1-4,6-8,21H2/t10-,11-/m0/s1
InChIKeyDFZHBDRDQFHOMM-QWRGUYRKSA-N
MW391.37 g/mol
LogP1.28
Rot. Bonds6

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

1-[(3S,4S)-4-amino-1-[6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (PubChem CID 140521101) has the molecular formula C16H21F4N5O2 and a molecular weight of 391.37 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-[6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-amino-1-[6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
PubChem CID140521101
Molecular FormulaC16H21F4N5O2
Molecular Weight391.37 g/mol
Exact Mass391.16
IUPAC Name1-[(3S,4S)-4-amino-1-[6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESN[C@H]1CN(c2cc(OCC(F)(F)C(F)F)ncn2)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C16H21F4N5O2/c17-15(18)16(19,20)8-27-13-5-12(22-9-23-13)24-6-10(21)11(7-24)25-4-2-1-3-14(25)26/h5,9-11,15H,1-4,6-8,21H2/t10-,11-/m0/s1
InChIKeyDFZHBDRDQFHOMM-QWRGUYRKSA-N
XLogP1.28
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(6-ethoxypyrimidin-4-yl)-N,N-diethylpyrrolidine-2-carboxamide
CID 97839669
1-[(3S,4S)-4-amino-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
CID 140521100
(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
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
(3R)-1-(6-ethoxypyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 97839682
[(2S,4R)-1-(6-ethoxypyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 120929263
N-(2,2-difluoroethyl)-4-[(6-ethoxypyrimidin-4-yl)amino]piperidine-1-carboxamide
CID 121532461
[(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
CID 122084636
(2S)-N-(2,2-difluoroethyl)-1-(6-ethoxypyrimidin-4-yl)piperidine-2-carboxamide
CID 126454651

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (CID 140521101) is 1-[(3S,4S)-4-amino-1-[6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3S,4S)-4-amino-1-[6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The canonical SMILES for 1-[(3S,4S)-4-amino-1-[6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is N[C@H]1CN(c2cc(OCC(F)(F)C(F)F)ncn2)C[C@@H]1N1CCCCC1=O.
What is the InChIKey of 1-[(3S,4S)-4-amino-1-[6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The InChIKey is DFZHBDRDQFHOMM-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H21F4N5O2/c17-15(18)16(19,20)8-27-13-5-12(22-9-23-13)24-6-10(21)11(7-24)25-4-2-1-3-14(25)26/h5,9-11,15H,1-4,6-8,21H2/t10-,11-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-amino-1-[6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
1-[(3S,4S)-4-amino-1-[6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one has a molecular weight of 391.37 g/mol, XLogP of 1.28, 6 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-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is sourced from PubChem (CID 140521101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).