N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide

C26H31FN4O3S — CID 58199866

IUPACN-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2nc(CCCc3ccc(O)cc3)ncc2F)c1)C1CCNCC1
InChIInChI=1S/C26H31FN4O3S/c1-35(33,34)31(22-12-14-28-15-13-22)18-20-5-2-6-21(16-20)26-24(27)17-29-25(30-26)7-3-4-19-8-10-23(32)11-9-19/h2,5-6,8-11,16-17,22,28,32H,3-4,7,12-15,18H2,1H3
InChIKeyMINRMTJGSVOHBY-UHFFFAOYSA-N
MW498.62 g/mol
LogP3.68
Rot. Bonds9

About N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide

N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (PubChem CID 58199866) has the molecular formula C26H31FN4O3S and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
PubChem CID58199866
Molecular FormulaC26H31FN4O3S
Molecular Weight498.62 g/mol
Exact Mass498.21
IUPAC NameN-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2nc(CCCc3ccc(O)cc3)ncc2F)c1)C1CCNCC1
InChIInChI=1S/C26H31FN4O3S/c1-35(33,34)31(22-12-14-28-15-13-22)18-20-5-2-6-21(16-20)26-24(27)17-29-25(30-26)7-3-4-19-8-10-23(32)11-9-19/h2,5-6,8-11,16-17,22,28,32H,3-4,7,12-15,18H2,1H3
InChIKeyMINRMTJGSVOHBY-UHFFFAOYSA-N
XLogP3.68
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (CID 58199866) is N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is CS(=O)(=O)N(Cc1cccc(-c2nc(CCCc3ccc(O)cc3)ncc2F)c1)C1CCNCC1.
What is the InChIKey of N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is MINRMTJGSVOHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3S/c1-35(33,34)31(22-12-14-28-15-13-22)18-20-5-2-6-21(16-20)26-24(27)17-29-25(30-26)7-3-4-19-8-10-23(32)11-9-19/h2,5-6,8-11,16-17,22,28,32H,3-4,7,12-15,18H2,1H3.
What are the key properties of N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide has a molecular weight of 498.62 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 58199866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).