N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide

C28H33F2N3O2S — CID 58199863

IUPACN-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC1CCCC1)Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C28H33F2N3O2S/c1-36(34,35)33(15-13-21-6-2-3-7-21)20-23-9-4-10-24(16-23)27-12-14-31-28(32-27)11-5-8-22-17-25(29)19-26(30)18-22/h4,9-10,12,14,16-19,21H,2-3,5-8,11,13,15,20H2,1H3
InChIKeyGBNUEPCEOKMBKX-UHFFFAOYSA-N
MW513.65 g/mol
LogP5.94
Rot. Bonds11

About N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide

N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 58199863) has the molecular formula C28H33F2N3O2S and a molecular weight of 513.65 g/mol. Its IUPAC name is N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID58199863
Molecular FormulaC28H33F2N3O2S
Molecular Weight513.65 g/mol
Exact Mass513.23
IUPAC NameN-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC1CCCC1)Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C28H33F2N3O2S/c1-36(34,35)33(15-13-21-6-2-3-7-21)20-23-9-4-10-24(16-23)27-12-14-31-28(32-27)11-5-8-22-17-25(29)19-26(30)18-22/h4,9-10,12,14,16-19,21H,2-3,5-8,11,13,15,20H2,1H3
InChIKeyGBNUEPCEOKMBKX-UHFFFAOYSA-N
XLogP5.94
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine
CID 58199647
N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199910
N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199884
N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
CID 58199931
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine
CID 58199804
4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199964
N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
CID 58199734
N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199607
N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199919
N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
CID 58603458
1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane
CID 58199912
3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199726

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (CID 58199863) is N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(CCC1CCCC1)Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.
What is the InChIKey of N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is GBNUEPCEOKMBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O2S/c1-36(34,35)33(15-13-21-6-2-3-7-21)20-23-9-4-10-24(16-23)27-12-14-31-28(32-27)11-5-8-22-17-25(29)19-26(30)18-22/h4,9-10,12,14,16-19,21H,2-3,5-8,11,13,15,20H2,1H3.
What are the key properties of N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 513.65 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 58199863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).