2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide

C33H34FN5O5S — CID 90950406

IUPAC2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide
SMILESCS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(CF)c(C(N)=O)c4)c4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C33H34FN5O5S/c1-45(42,43)29-12-10-28(11-13-29)44-31-14-7-23(21-36-31)22-38-17-15-27(16-18-38)39(26-5-3-2-4-6-26)33(41)37-25-9-8-24(20-34)30(19-25)32(35)40/h2-14,19,21,27H,15-18,20,22H2,1H3,(H2,35,40)(H,37,41)
InChIKeyIZILWSDTVIYZOE-UHFFFAOYSA-N
MW631.73 g/mol
LogP5.55
Rot. Bonds10

About 2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide

2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide (PubChem CID 90950406) has the molecular formula C33H34FN5O5S and a molecular weight of 631.73 g/mol. Its IUPAC name is 2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide.

Molecular Properties

Compound Name2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide
PubChem CID90950406
Molecular FormulaC33H34FN5O5S
Molecular Weight631.73 g/mol
Exact Mass631.23
IUPAC Name2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide
SMILESCS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(CF)c(C(N)=O)c4)c4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C33H34FN5O5S/c1-45(42,43)29-12-10-28(11-13-29)44-31-14-7-23(21-36-31)22-38-17-15-27(16-18-38)39(26-5-3-2-4-6-26)33(41)37-25-9-8-24(20-34)30(19-25)32(35)40/h2-14,19,21,27H,15-18,20,22H2,1H3,(H2,35,40)(H,37,41)
InChIKeyIZILWSDTVIYZOE-UHFFFAOYSA-N
XLogP5.55
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?
The IUPAC name of 2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide (CID 90950406) is 2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide.
What is the SMILES notation for 2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?
The canonical SMILES for 2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide is CS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(CF)c(C(N)=O)c4)c4ccccc4)CC3)cn2)cc1.
What is the InChIKey of 2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?
The InChIKey is IZILWSDTVIYZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O5S/c1-45(42,43)29-12-10-28(11-13-29)44-31-14-7-23(21-36-31)22-38-17-15-27(16-18-38)39(26-5-3-2-4-6-26)33(41)37-25-9-8-24(20-34)30(19-25)32(35)40/h2-14,19,21,27H,15-18,20,22H2,1H3,(H2,35,40)(H,37,41).
What are the key properties of 2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?
2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide has a molecular weight of 631.73 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide is sourced from PubChem (CID 90950406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).