2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide

C20H19Cl2FN6O3S — CID 57425628

IUPAC2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide
SMILESO=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)c2cn[nH]n2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2FN6O3S/c21-13-3-4-14(15(22)10-13)19(30)25-12-20(18-16(23)2-1-7-24-18)5-8-29(9-6-20)33(31,32)17-11-26-28-27-17/h1-4,7,10-11H,5-6,8-9,12H2,(H,25,30)(H,26,27,28)
InChIKeyFTVJGVANHQFARR-UHFFFAOYSA-N
MW513.38 g/mol
LogP2.80
Rot. Bonds6

About 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide

2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide (PubChem CID 57425628) has the molecular formula C20H19Cl2FN6O3S and a molecular weight of 513.38 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide
PubChem CID57425628
Molecular FormulaC20H19Cl2FN6O3S
Molecular Weight513.38 g/mol
Exact Mass512.06
IUPAC Name2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide
SMILESO=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)c2cn[nH]n2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2FN6O3S/c21-13-3-4-14(15(22)10-13)19(30)25-12-20(18-16(23)2-1-7-24-18)5-8-29(9-6-20)33(31,32)17-11-26-28-27-17/h1-4,7,10-11H,5-6,8-9,12H2,(H,25,30)(H,26,27,28)
InChIKeyFTVJGVANHQFARR-UHFFFAOYSA-N
XLogP2.80
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide (CID 57425628) is 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide is O=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)c2cn[nH]n2)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is FTVJGVANHQFARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN6O3S/c21-13-3-4-14(15(22)10-13)19(30)25-12-20(18-16(23)2-1-7-24-18)5-8-29(9-6-20)33(31,32)17-11-26-28-27-17/h1-4,7,10-11H,5-6,8-9,12H2,(H,25,30)(H,26,27,28).
What are the key properties of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 513.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 57425628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).