1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol

C23H29F2N3O4S — CID 71474128

IUPAC1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol
SMILESCC(O)CS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(F)cn3)CC2)c(F)c1
InChIInChI=1S/C23H29F2N3O4S/c1-15(29)14-33(30,31)20-3-2-17(22(25)9-20)12-32-13-18-8-21(18)16-4-6-28(7-5-16)23-26-10-19(24)11-27-23/h2-3,9-11,15-16,18,21,29H,4-8,12-14H2,1H3/t15?,18-,21+/m0/s1
InChIKeyFKIBMJWMAPQJLW-RJJXBHFZSA-N
MW481.57 g/mol
LogP2.98
Rot. Bonds9

About 1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol

1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol (PubChem CID 71474128) has the molecular formula C23H29F2N3O4S and a molecular weight of 481.57 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol.

Molecular Properties

Compound Name1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol
PubChem CID71474128
Molecular FormulaC23H29F2N3O4S
Molecular Weight481.57 g/mol
Exact Mass481.18
IUPAC Name1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol
SMILESCC(O)CS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(F)cn3)CC2)c(F)c1
InChIInChI=1S/C23H29F2N3O4S/c1-15(29)14-33(30,31)20-3-2-17(22(25)9-20)12-32-13-18-8-21(18)16-4-6-28(7-5-16)23-26-10-19(24)11-27-23/h2-3,9-11,15-16,18,21,29H,4-8,12-14H2,1H3/t15?,18-,21+/m0/s1
InChIKeyFKIBMJWMAPQJLW-RJJXBHFZSA-N
XLogP2.98
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-((1R,2R)-2-(((2-fluoro-4-(methylsulfonyl)benzyl)oxy)methyl)cyclopropyl)piperidin-1-yl)-5-(methoxymethyl)pyrimidine
CID 71116039
2-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
CID 71116113
5-ethoxy-2-(4-((1R,2R)-2-(((3-fluoro-4-(methylsulfonyl)benzyl)oxy)methyl)cyclopropyl)piperidin-1-yl)pyrimidine
CID 71128813
2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(1-methoxyethyl)pyrimidine
CID 71128816
5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71140721
2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol
CID 71474021
2-(4-((1R,2R)-2-(((3,5-difluoro-4-(methylsulfonyl)benzyl)oxy)methyl)cyclopropyl)piperidin-1-yl)-5-(methoxymethyl)pyrimidine
CID 86717800
2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine
CID 90148901
2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
CID 122191630
5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 122191631
5-Ethyl-2-[4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyrimidine
CID 60202672
2-[4-[[2,6-Difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 44610260

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol?
The IUPAC name of 1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol (CID 71474128) is 1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol.
What is the SMILES notation for 1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol?
The canonical SMILES for 1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol is CC(O)CS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(F)cn3)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol?
The InChIKey is FKIBMJWMAPQJLW-RJJXBHFZSA-N. The full InChI is InChI=1S/C23H29F2N3O4S/c1-15(29)14-33(30,31)20-3-2-17(22(25)9-20)12-32-13-18-8-21(18)16-4-6-28(7-5-16)23-26-10-19(24)11-27-23/h2-3,9-11,15-16,18,21,29H,4-8,12-14H2,1H3/t15?,18-,21+/m0/s1.
What are the key properties of 1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol?
1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol has a molecular weight of 481.57 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[(1R,2R)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 71474128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).