2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide

C22H24ClFN6O3S — CID 59164302

IUPAC2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cnnn3C)CC2)c(Cl)c1
InChIInChI=1S/C22H24ClFN6O3S/c1-15-5-6-16(17(23)12-15)21(31)26-14-22(20-18(24)4-3-9-25-20)7-10-30(11-8-22)34(32,33)19-13-27-28-29(19)2/h3-6,9,12-13H,7-8,10-11,14H2,1-2H3,(H,26,31)
InChIKeyYBIJJQNZQPUJBJ-UHFFFAOYSA-N
MW506.99 g/mol
LogP2.46
Rot. Bonds6

About 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide

2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide (PubChem CID 59164302) has the molecular formula C22H24ClFN6O3S and a molecular weight of 506.99 g/mol. Its IUPAC name is 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide
PubChem CID59164302
Molecular FormulaC22H24ClFN6O3S
Molecular Weight506.99 g/mol
Exact Mass506.13
IUPAC Name2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cnnn3C)CC2)c(Cl)c1
InChIInChI=1S/C22H24ClFN6O3S/c1-15-5-6-16(17(23)12-15)21(31)26-14-22(20-18(24)4-3-9-25-20)7-10-30(11-8-22)34(32,33)19-13-27-28-29(19)2/h3-6,9,12-13H,7-8,10-11,14H2,1-2H3,(H,26,31)
InChIKeyYBIJJQNZQPUJBJ-UHFFFAOYSA-N
XLogP2.46
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide (CID 59164302) is 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cnnn3C)CC2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide?
The InChIKey is YBIJJQNZQPUJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O3S/c1-15-5-6-16(17(23)12-15)21(31)26-14-22(20-18(24)4-3-9-25-20)7-10-30(11-8-22)34(32,33)19-13-27-28-29(19)2/h3-6,9,12-13H,7-8,10-11,14H2,1-2H3,(H,26,31).
What are the key properties of 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide?
2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide has a molecular weight of 506.99 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 59164302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).