1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one

C28H25F3N4O2 — CID 57404374

IUPAC1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
SMILESN[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C28H25F3N4O2/c29-23-14-25(31)24(30)13-22(23)21-9-10-34(16-26(21)32)27-7-6-19(15-33-27)35-11-8-20(12-28(35)36)37-17-18-4-2-1-3-5-18/h1-8,11-15,21,26H,9-10,16-17,32H2/t21-,26+/m1/s1
InChIKeyOFKFNGSBLPQTPU-RLWLMLJZSA-N
MW506.53 g/mol
LogP4.55
Rot. Bonds6

About 1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one

1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one (PubChem CID 57404374) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
PubChem CID57404374
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC Name1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
SMILESN[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C28H25F3N4O2/c29-23-14-25(31)24(30)13-22(23)21-9-10-34(16-26(21)32)27-7-6-19(15-33-27)35-11-8-20(12-28(35)36)37-17-18-4-2-1-3-5-18/h1-8,11-15,21,26H,9-10,16-17,32H2/t21-,26+/m1/s1
InChIKeyOFKFNGSBLPQTPU-RLWLMLJZSA-N
XLogP4.55
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one?
The IUPAC name of 1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one (CID 57404374) is 1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one is N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of 1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one?
The InChIKey is OFKFNGSBLPQTPU-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c29-23-14-25(31)24(30)13-22(23)21-9-10-34(16-26(21)32)27-7-6-19(15-33-27)35-11-8-20(12-28(35)36)37-17-18-4-2-1-3-5-18/h1-8,11-15,21,26H,9-10,16-17,32H2/t21-,26+/m1/s1.
What are the key properties of 1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one?
1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one has a molecular weight of 506.53 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 57404374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).