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

C26H30F2N4O3S — CID 58199825

IUPACN-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2nc(CCCc3ccc(O)c(F)c3)ncc2F)c1)C1CCNCC1
InChIInChI=1S/C26H30F2N4O3S/c1-36(34,35)32(21-10-12-29-13-11-21)17-19-5-2-6-20(14-19)26-23(28)16-30-25(31-26)7-3-4-18-8-9-24(33)22(27)15-18/h2,5-6,8-9,14-16,21,29,33H,3-4,7,10-13,17H2,1H3
InChIKeyWRIYSBXKXYQVLD-UHFFFAOYSA-N
MW516.61 g/mol
LogP3.82
Rot. Bonds9

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

N-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (PubChem CID 58199825) has the molecular formula C26H30F2N4O3S and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
PubChem CID58199825
Molecular FormulaC26H30F2N4O3S
Molecular Weight516.61 g/mol
Exact Mass516.20
IUPAC NameN-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2nc(CCCc3ccc(O)c(F)c3)ncc2F)c1)C1CCNCC1
InChIInChI=1S/C26H30F2N4O3S/c1-36(34,35)32(21-10-12-29-13-11-21)17-19-5-2-6-20(14-19)26-23(28)16-30-25(31-26)7-3-4-18-8-9-24(33)22(27)15-18/h2,5-6,8-9,14-16,21,29,33H,3-4,7,10-13,17H2,1H3
InChIKeyWRIYSBXKXYQVLD-UHFFFAOYSA-N
XLogP3.82
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 53.82
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-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (CID 58199825) is N-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is CS(=O)(=O)N(Cc1cccc(-c2nc(CCCc3ccc(O)c(F)c3)ncc2F)c1)C1CCNCC1.
What is the InChIKey of N-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is WRIYSBXKXYQVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O3S/c1-36(34,35)32(21-10-12-29-13-11-21)17-19-5-2-6-20(14-19)26-23(28)16-30-25(31-26)7-3-4-18-8-9-24(33)22(27)15-18/h2,5-6,8-9,14-16,21,29,33H,3-4,7,10-13,17H2,1H3.
What are the key properties of N-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
N-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide has a molecular weight of 516.61 g/mol, XLogP of 3.82, 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-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 58199825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).