1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

C19H20F3N5O — CID 53324209

IUPAC1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESN[C@H]1CN(c2cc(-c3cc(F)c(F)cc3F)ncn2)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C19H20F3N5O/c20-12-6-14(22)13(21)5-11(12)16-7-18(25-10-24-16)26-8-15(23)17(9-26)27-4-2-1-3-19(27)28/h5-7,10,15,17H,1-4,8-9,23H2/t15-,17-/m0/s1
InChIKeyZSJZHAJFTNGTOQ-RDJZCZTQSA-N
MW391.40 g/mol
LogP2.09
Rot. Bonds3

About 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (PubChem CID 53324209) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
PubChem CID53324209
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESN[C@H]1CN(c2cc(-c3cc(F)c(F)cc3F)ncn2)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C19H20F3N5O/c20-12-6-14(22)13(21)5-11(12)16-7-18(25-10-24-16)26-8-15(23)17(9-26)27-4-2-1-3-19(27)28/h5-7,10,15,17H,1-4,8-9,23H2/t15-,17-/m0/s1
InChIKeyZSJZHAJFTNGTOQ-RDJZCZTQSA-N
XLogP2.09
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (CID 53324209) is 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The canonical SMILES for 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is N[C@H]1CN(c2cc(-c3cc(F)c(F)cc3F)ncn2)C[C@@H]1N1CCCCC1=O.
What is the InChIKey of 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The InChIKey is ZSJZHAJFTNGTOQ-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H20F3N5O/c20-12-6-14(22)13(21)5-11(12)16-7-18(25-10-24-16)26-8-15(23)17(9-26)27-4-2-1-3-19(27)28/h5-7,10,15,17H,1-4,8-9,23H2/t15-,17-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one has a molecular weight of 391.40 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is sourced from PubChem (CID 53324209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).