3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride

C29H30ClFN4O4S2 — CID 66814343

IUPAC3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride
SMILESCS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4)c4ccsc4)CC3)cn2)cc1.Cl
InChIInChI=1S/C29H29FN4O4S2.ClH/c1-40(36,37)27-9-7-26(8-10-27)38-28-11-2-21(18-31-28)19-33-15-12-24(13-16-33)34(25-14-17-39-20-25)29(35)32-23-5-3-22(30)4-6-23;/h2-11,14,17-18,20,24H,12-13,15-16,19H2,1H3,(H,32,35);1H
InChIKeyZXUHGALZZRDCPM-UHFFFAOYSA-N
MW617.17 g/mol
LogP6.60
Rot. Bonds8

About 3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride

3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride (PubChem CID 66814343) has the molecular formula C29H30ClFN4O4S2 and a molecular weight of 617.17 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride
PubChem CID66814343
Molecular FormulaC29H30ClFN4O4S2
Molecular Weight617.17 g/mol
Exact Mass616.14
IUPAC Name3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride
SMILESCS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4)c4ccsc4)CC3)cn2)cc1.Cl
InChIInChI=1S/C29H29FN4O4S2.ClH/c1-40(36,37)27-9-7-26(8-10-27)38-28-11-2-21(18-31-28)19-33-15-12-24(13-16-33)34(25-14-17-39-20-25)29(35)32-23-5-3-22(30)4-6-23;/h2-11,14,17-18,20,24H,12-13,15-16,19H2,1H3,(H,32,35);1H
InChIKeyZXUHGALZZRDCPM-UHFFFAOYSA-N
XLogP6.60
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.17
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea
CID 11585296
3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea
CID 58320560
1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1-phenylurea
CID 66814638
3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea
CID 67236517
1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea
CID 66814655
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea
CID 66813795
2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
CID 71205449
3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride
CID 66814459
1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea
CID 66814644
3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride
CID 66813810
2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride
CID 66813814
1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea
CID 67334353

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride (CID 66814343) is 3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride is CS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4)c4ccsc4)CC3)cn2)cc1.Cl.
What is the InChIKey of 3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride?
The InChIKey is ZXUHGALZZRDCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4S2.ClH/c1-40(36,37)27-9-7-26(8-10-27)38-28-11-2-21(18-31-28)19-33-15-12-24(13-16-33)34(25-14-17-39-20-25)29(35)32-23-5-3-22(30)4-6-23;/h2-11,14,17-18,20,24H,12-13,15-16,19H2,1H3,(H,32,35);1H.
What are the key properties of 3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride?
3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride has a molecular weight of 617.17 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride is sourced from PubChem (CID 66814343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).