3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea

C32H33FN4O4S — CID 58320560

IUPAC3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea
SMILESCS(=O)(=O)Cc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4)c4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C32H33FN4O4S/c1-42(39,40)23-24-7-14-30(15-8-24)41-31-16-9-25(21-34-31)22-36-19-17-29(18-20-36)37(28-5-3-2-4-6-28)32(38)35-27-12-10-26(33)11-13-27/h2-16,21,29H,17-20,22-23H2,1H3,(H,35,38)
InChIKeyFSXISNCJOQPXDQ-UHFFFAOYSA-N
MW588.71 g/mol
LogP6.26
Rot. Bonds9

About 3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea

3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea (PubChem CID 58320560) has the molecular formula C32H33FN4O4S and a molecular weight of 588.71 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea
PubChem CID58320560
Molecular FormulaC32H33FN4O4S
Molecular Weight588.71 g/mol
Exact Mass588.22
IUPAC Name3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea
SMILESCS(=O)(=O)Cc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4)c4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C32H33FN4O4S/c1-42(39,40)23-24-7-14-30(15-8-24)41-31-16-9-25(21-34-31)22-36-19-17-29(18-20-36)37(28-5-3-2-4-6-28)32(38)35-27-12-10-26(33)11-13-27/h2-16,21,29H,17-20,22-23H2,1H3,(H,35,38)
InChIKeyFSXISNCJOQPXDQ-UHFFFAOYSA-N
XLogP6.26
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea?
The IUPAC name of 3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea (CID 58320560) is 3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea is CS(=O)(=O)Cc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4)c4ccccc4)CC3)cn2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea?
The InChIKey is FSXISNCJOQPXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4S/c1-42(39,40)23-24-7-14-30(15-8-24)41-31-16-9-25(21-34-31)22-36-19-17-29(18-20-36)37(28-5-3-2-4-6-28)32(38)35-27-12-10-26(33)11-13-27/h2-16,21,29H,17-20,22-23H2,1H3,(H,35,38).
What are the key properties of 3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea?
3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea has a molecular weight of 588.71 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea is sourced from PubChem (CID 58320560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).