[4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

C23H21F3N4O — CID 163385908

IUPAC[4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESC[C@H](c1cc(F)cc(F)c1)C1(F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1
InChIInChI=1S/C23H21F3N4O/c1-15(16-11-17(24)13-18(25)12-16)23(26)5-9-30(10-6-23)22(31)19-3-2-7-28-21(19)20-4-8-27-14-29-20/h2-4,7-8,11-15H,5-6,9-10H2,1H3/t15-/m1/s1
InChIKeyJHKQACYDEMNJQA-OAHLLOKOSA-N
MW426.44 g/mol
LogP4.56
Rot. Bonds4

About [4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

[4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 163385908) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is [4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID163385908
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name[4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESC[C@H](c1cc(F)cc(F)c1)C1(F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1
InChIInChI=1S/C23H21F3N4O/c1-15(16-11-17(24)13-18(25)12-16)23(26)5-9-30(10-6-23)22(31)19-3-2-7-28-21(19)20-4-8-27-14-29-20/h2-4,7-8,11-15H,5-6,9-10H2,1H3/t15-/m1/s1
InChIKeyJHKQACYDEMNJQA-OAHLLOKOSA-N
XLogP4.56
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 163385908) is [4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is C[C@H](c1cc(F)cc(F)c1)C1(F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.
What is the InChIKey of [4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is JHKQACYDEMNJQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21F3N4O/c1-15(16-11-17(24)13-18(25)12-16)23(26)5-9-30(10-6-23)22(31)19-3-2-7-28-21(19)20-4-8-27-14-29-20/h2-4,7-8,11-15H,5-6,9-10H2,1H3/t15-/m1/s1.
What are the key properties of [4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 426.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).