3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

C21H19F2N5 — CID 171405450

IUPAC3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESCn1cnnc1C1CCN(c2c(C#N)cccc2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H19F2N5/c1-27-13-25-26-21(27)14-7-9-28(10-8-14)20-16(12-24)3-2-4-17(20)15-5-6-18(22)19(23)11-15/h2-6,11,13-14H,7-10H2,1H3
InChIKeyCWAFBWCGPUAYEW-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.02
Rot. Bonds3

About 3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (PubChem CID 171405450) has the molecular formula C21H19F2N5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
PubChem CID171405450
Molecular FormulaC21H19F2N5
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESCn1cnnc1C1CCN(c2c(C#N)cccc2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H19F2N5/c1-27-13-25-26-21(27)14-7-9-28(10-8-14)20-16(12-24)3-2-4-17(20)15-5-6-18(22)19(23)11-15/h2-6,11,13-14H,7-10H2,1H3
InChIKeyCWAFBWCGPUAYEW-UHFFFAOYSA-N
XLogP4.02
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (CID 171405450) is 3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is Cn1cnnc1C1CCN(c2c(C#N)cccc2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The InChIKey is CWAFBWCGPUAYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5/c1-27-13-25-26-21(27)14-7-9-28(10-8-14)20-16(12-24)3-2-4-17(20)15-5-6-18(22)19(23)11-15/h2-6,11,13-14H,7-10H2,1H3.
What are the key properties of 3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile has a molecular weight of 379.41 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 171405450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).