3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride

C33H36ClFN4O4S — CID 67038369

IUPAC3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride
SMILESCc1cccc(N(C(=O)Nc2ccc(F)cc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)c1.Cl
InChIInChI=1S/C33H35FN4O4S.ClH/c1-24-4-3-5-30(22-24)38(33(39)35-27-10-8-26(34)9-11-27)29-18-20-37(21-19-29)23-25-6-14-31(15-7-25)42-32-16-12-28(13-17-32)36-43(2,40)41;/h3-17,22,29,36H,18-21,23H2,1-2H3,(H,35,39);1H
InChIKeyQRSYGMZGKKBWSH-UHFFFAOYSA-N
MW639.19 g/mol
LogP7.42
Rot. Bonds9

About 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride

3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride (PubChem CID 67038369) has the molecular formula C33H36ClFN4O4S and a molecular weight of 639.19 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride
PubChem CID67038369
Molecular FormulaC33H36ClFN4O4S
Molecular Weight639.19 g/mol
Exact Mass638.21
IUPAC Name3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride
SMILESCc1cccc(N(C(=O)Nc2ccc(F)cc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)c1.Cl
InChIInChI=1S/C33H35FN4O4S.ClH/c1-24-4-3-5-30(22-24)38(33(39)35-27-10-8-26(34)9-11-27)29-18-20-37(21-19-29)23-25-6-14-31(15-7-25)42-32-16-12-28(13-17-32)36-43(2,40)41;/h3-17,22,29,36H,18-21,23H2,1-2H3,(H,35,39);1H
InChIKeyQRSYGMZGKKBWSH-UHFFFAOYSA-N
XLogP7.42
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.19
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea
CID 67038370
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea
CID 66814568
3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037919
4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
CID 66814646
3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038620
1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 87244883
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride
CID 67038865
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea
CID 67038667
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-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea
CID 66814655
3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride
CID 66814459
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)-1-phenylurea
CID 66814164

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride (CID 67038369) is 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride is Cc1cccc(N(C(=O)Nc2ccc(F)cc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)c1.Cl.
What is the InChIKey of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride?
The InChIKey is QRSYGMZGKKBWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4S.ClH/c1-24-4-3-5-30(22-24)38(33(39)35-27-10-8-26(34)9-11-27)29-18-20-37(21-19-29)23-25-6-14-31(15-7-25)42-32-16-12-28(13-17-32)36-43(2,40)41;/h3-17,22,29,36H,18-21,23H2,1-2H3,(H,35,39);1H.
What are the key properties of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride?
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride has a molecular weight of 639.19 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride is sourced from PubChem (CID 67038369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).