N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide

C31H28F2N2O6S — CID 90309054

IUPACN-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C31H28F2N2O6S/c1-42(38,39)29-12-10-26(11-13-29)41-28-19-24(18-27(20-28)40-25-8-6-23(33)7-9-25)34-30(36)35-16-14-31(37,15-17-35)21-2-4-22(32)5-3-21/h2-13,18-20,37H,14-17H2,1H3,(H,34,36)
InChIKeyHKSAIBRUMCUWLA-UHFFFAOYSA-N
MW594.64 g/mol
LogP6.47
Rot. Bonds7

About N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide

N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide (PubChem CID 90309054) has the molecular formula C31H28F2N2O6S and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
PubChem CID90309054
Molecular FormulaC31H28F2N2O6S
Molecular Weight594.64 g/mol
Exact Mass594.16
IUPAC NameN-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C31H28F2N2O6S/c1-42(38,39)29-12-10-26(11-13-29)41-28-19-24(18-27(20-28)40-25-8-6-23(33)7-9-25)34-30(36)35-16-14-31(37,15-17-35)21-2-4-22(32)5-3-21/h2-13,18-20,37H,14-17H2,1H3,(H,34,36)
InChIKeyHKSAIBRUMCUWLA-UHFFFAOYSA-N
XLogP6.47
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 90309190
N-(3-chloro-5-fluorophenyl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 23072136
N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide
CID 118728426
2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid
CID 90309572
methyl 3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoate
CID 90309253
N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-cycloheptyl-4-hydroxypiperidine-1-carboxamide
CID 90308950
N-[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
CID 155322993
(4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 155322982
4-(4-bromophenyl)-N-(3-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 23072100
1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid
CID 90343681
4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
CID 127027731
2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid
CID 90309258

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide (CID 90309054) is N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide is CS(=O)(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1.
What is the InChIKey of N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide?
The InChIKey is HKSAIBRUMCUWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O6S/c1-42(38,39)29-12-10-26(11-13-29)41-28-19-24(18-27(20-28)40-25-8-6-23(33)7-9-25)34-30(36)35-16-14-31(37,15-17-35)21-2-4-22(32)5-3-21/h2-13,18-20,37H,14-17H2,1H3,(H,34,36).
What are the key properties of N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide?
N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide has a molecular weight of 594.64 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 90309054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).