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

C32H32F2N4O4S — CID 67038424

IUPAC1-(3-fluorophenyl)-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4)c4cccc(F)c4)CC3)cc2)cc1
InChIInChI=1S/C32H32F2N4O4S/c1-43(40,41)36-27-11-15-31(16-12-27)42-30-13-5-23(6-14-30)22-37-19-17-28(18-20-37)38(29-4-2-3-25(34)21-29)32(39)35-26-9-7-24(33)8-10-26/h2-16,21,28,36H,17-20,22H2,1H3,(H,35,39)
InChIKeyTYUAQEGUYKQPCV-UHFFFAOYSA-N
MW606.70 g/mol
LogP6.83
Rot. Bonds9

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

1-(3-fluorophenyl)-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (PubChem CID 67038424) has the molecular formula C32H32F2N4O4S and a molecular weight of 606.70 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
PubChem CID67038424
Molecular FormulaC32H32F2N4O4S
Molecular Weight606.70 g/mol
Exact Mass606.21
IUPAC Name1-(3-fluorophenyl)-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4)c4cccc(F)c4)CC3)cc2)cc1
InChIInChI=1S/C32H32F2N4O4S/c1-43(40,41)36-27-11-15-31(16-12-27)42-30-13-5-23(6-14-30)22-37-19-17-28(18-20-37)38(29-4-2-3-25(34)21-29)32(39)35-26-9-7-24(33)8-10-26/h2-16,21,28,36H,17-20,22H2,1H3,(H,35,39)
InChIKeyTYUAQEGUYKQPCV-UHFFFAOYSA-N
XLogP6.83
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (CID 67038424) is 1-(3-fluorophenyl)-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4)c4cccc(F)c4)CC3)cc2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The InChIKey is TYUAQEGUYKQPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O4S/c1-43(40,41)36-27-11-15-31(16-12-27)42-30-13-5-23(6-14-30)22-37-19-17-28(18-20-37)38(29-4-2-3-25(34)21-29)32(39)35-26-9-7-24(33)8-10-26/h2-16,21,28,36H,17-20,22H2,1H3,(H,35,39).
What are the key properties of 1-(3-fluorophenyl)-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
1-(3-fluorophenyl)-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 606.70 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 67038424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).