2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile

C19H19F2N3O — CID 56740556

IUPAC2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCCC(CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C19H19F2N3O/c20-16-5-4-14(17(21)9-16)10-19(13-25)6-2-8-24(12-19)18-15(11-22)3-1-7-23-18/h1,3-5,7,9,25H,2,6,8,10,12-13H2
InChIKeyCRROJHHVDPFORL-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.05
Rot. Bonds4

About 2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile

2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 56740556) has the molecular formula C19H19F2N3O and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID56740556
Molecular FormulaC19H19F2N3O
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCCC(CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C19H19F2N3O/c20-16-5-4-14(17(21)9-16)10-19(13-25)6-2-8-24(12-19)18-15(11-22)3-1-7-23-18/h1,3-5,7,9,25H,2,6,8,10,12-13H2
InChIKeyCRROJHHVDPFORL-UHFFFAOYSA-N
XLogP3.05
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile (CID 56740556) is 2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCCC(CO)(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is CRROJHHVDPFORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O/c20-16-5-4-14(17(21)9-16)10-19(13-25)6-2-8-24(12-19)18-15(11-22)3-1-7-23-18/h1,3-5,7,9,25H,2,6,8,10,12-13H2.
What are the key properties of 2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile?
2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 343.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 56740556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).