2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide

C32H31F2N5O5S — CID 142688688

IUPAC2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide
SMILESCS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(NC(=O)Nc4ccc(F)c(C(N)=O)c4)CC3c3cccc(F)c3)cn2)cc1
InChIInChI=1S/C32H31F2N5O5S/c1-45(42,43)26-9-7-25(8-10-26)44-30-12-5-20(18-36-30)19-39-14-13-24(17-29(39)21-3-2-4-22(33)15-21)38-32(41)37-23-6-11-28(34)27(16-23)31(35)40/h2-12,15-16,18,24,29H,13-14,17,19H2,1H3,(H2,35,40)(H2,37,38,41)
InChIKeyXEKSIVBHQFGJSD-UHFFFAOYSA-N
MW635.69 g/mol
LogP5.18
Rot. Bonds9

About 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide

2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide (PubChem CID 142688688) has the molecular formula C32H31F2N5O5S and a molecular weight of 635.69 g/mol. Its IUPAC name is 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide
PubChem CID142688688
Molecular FormulaC32H31F2N5O5S
Molecular Weight635.69 g/mol
Exact Mass635.20
IUPAC Name2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide
SMILESCS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(NC(=O)Nc4ccc(F)c(C(N)=O)c4)CC3c3cccc(F)c3)cn2)cc1
InChIInChI=1S/C32H31F2N5O5S/c1-45(42,43)26-9-7-25(8-10-26)44-30-12-5-20(18-36-30)19-39-14-13-24(17-29(39)21-3-2-4-22(33)15-21)38-32(41)37-23-6-11-28(34)27(16-23)31(35)40/h2-12,15-16,18,24,29H,13-14,17,19H2,1H3,(H2,35,40)(H2,37,38,41)
InChIKeyXEKSIVBHQFGJSD-UHFFFAOYSA-N
XLogP5.18
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide?
The IUPAC name of 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide (CID 142688688) is 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide.
What is the SMILES notation for 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide?
The canonical SMILES for 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide is CS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(NC(=O)Nc4ccc(F)c(C(N)=O)c4)CC3c3cccc(F)c3)cn2)cc1.
What is the InChIKey of 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide?
The InChIKey is XEKSIVBHQFGJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O5S/c1-45(42,43)26-9-7-25(8-10-26)44-30-12-5-20(18-36-30)19-39-14-13-24(17-29(39)21-3-2-4-22(33)15-21)38-32(41)37-23-6-11-28(34)27(16-23)31(35)40/h2-12,15-16,18,24,29H,13-14,17,19H2,1H3,(H2,35,40)(H2,37,38,41).
What are the key properties of 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide?
2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide has a molecular weight of 635.69 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide is sourced from PubChem (CID 142688688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).