2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide

C21H21Cl2FN6O3S — CID 44591764

IUPAC2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)nn1
InChIInChI=1S/C21H21Cl2FN6O3S/c1-29-12-18(27-28-29)34(32,33)30-9-6-21(7-10-30,19-17(24)3-2-8-25-19)13-26-20(31)15-5-4-14(22)11-16(15)23/h2-5,8,11-12H,6-7,9-10,13H2,1H3,(H,26,31)
InChIKeyWFJSYNMBPNICIS-UHFFFAOYSA-N
MW527.41 g/mol
LogP2.81
Rot. Bonds6

About 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide

2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 44591764) has the molecular formula C21H21Cl2FN6O3S and a molecular weight of 527.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID44591764
Molecular FormulaC21H21Cl2FN6O3S
Molecular Weight527.41 g/mol
Exact Mass526.08
IUPAC Name2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)nn1
InChIInChI=1S/C21H21Cl2FN6O3S/c1-29-12-18(27-28-29)34(32,33)30-9-6-21(7-10-30,19-17(24)3-2-8-25-19)13-26-20(31)15-5-4-14(22)11-16(15)23/h2-5,8,11-12H,6-7,9-10,13H2,1H3,(H,26,31)
InChIKeyWFJSYNMBPNICIS-UHFFFAOYSA-N
XLogP2.81
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide (CID 44591764) is 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide is Cn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)nn1.
What is the InChIKey of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is WFJSYNMBPNICIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN6O3S/c1-29-12-18(27-28-29)34(32,33)30-9-6-21(7-10-30,19-17(24)3-2-8-25-19)13-26-20(31)15-5-4-14(22)11-16(15)23/h2-5,8,11-12H,6-7,9-10,13H2,1H3,(H,26,31).
What are the key properties of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 527.41 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 44591764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).