[4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone

C23H21F3N4O — CID 163385857

IUPAC[4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(C(F)F)nc2)CC1
InChIInChI=1S/C23H21F3N4O/c24-21(25)19-4-3-16(15-29-19)14-23(26)7-12-30(13-8-23)22(31)18-2-1-9-28-20(18)17-5-10-27-11-6-17/h1-6,9-11,15,21H,7-8,12-14H2
InChIKeyJPZTWZPBMUBJDR-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.66
Rot. Bonds5

About [4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone

[4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone (PubChem CID 163385857) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is [4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
PubChem CID163385857
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name[4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(C(F)F)nc2)CC1
InChIInChI=1S/C23H21F3N4O/c24-21(25)19-4-3-16(15-29-19)14-23(26)7-12-30(13-8-23)22(31)18-2-1-9-28-20(18)17-5-10-27-11-6-17/h1-6,9-11,15,21H,7-8,12-14H2
InChIKeyJPZTWZPBMUBJDR-UHFFFAOYSA-N
XLogP4.66
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone (CID 163385857) is [4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(C(F)F)nc2)CC1.
What is the InChIKey of [4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
The InChIKey is JPZTWZPBMUBJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O/c24-21(25)19-4-3-16(15-29-19)14-23(26)7-12-30(13-8-23)22(31)18-2-1-9-28-20(18)17-5-10-27-11-6-17/h1-6,9-11,15,21H,7-8,12-14H2.
What are the key properties of [4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
[4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone has a molecular weight of 426.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).