2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide

C23H24ClF2N5O3S — CID 59164303

IUPAC2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1Cl
InChIInChI=1S/C23H24ClF2N5O3S/c1-15-5-6-16(25)19(20(15)24)22(32)28-13-23(21-17(26)4-3-9-27-21)7-10-31(11-8-23)35(33,34)18-12-30(2)14-29-18/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3,(H,28,32)
InChIKeyWCYJVZLZEGHEHM-UHFFFAOYSA-N
MW523.99 g/mol
LogP3.21
Rot. Bonds6

About 2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide

2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide (PubChem CID 59164303) has the molecular formula C23H24ClF2N5O3S and a molecular weight of 523.99 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide
PubChem CID59164303
Molecular FormulaC23H24ClF2N5O3S
Molecular Weight523.99 g/mol
Exact Mass523.13
IUPAC Name2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1Cl
InChIInChI=1S/C23H24ClF2N5O3S/c1-15-5-6-16(25)19(20(15)24)22(32)28-13-23(21-17(26)4-3-9-27-21)7-10-31(11-8-23)35(33,34)18-12-30(2)14-29-18/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3,(H,28,32)
InChIKeyWCYJVZLZEGHEHM-UHFFFAOYSA-N
XLogP3.21
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.99
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide (CID 59164303) is 2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide is Cc1ccc(F)c(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide?
The InChIKey is WCYJVZLZEGHEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O3S/c1-15-5-6-16(25)19(20(15)24)22(32)28-13-23(21-17(26)4-3-9-27-21)7-10-31(11-8-23)35(33,34)18-12-30(2)14-29-18/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3,(H,28,32).
What are the key properties of 2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide?
2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide has a molecular weight of 523.99 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 59164303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).