5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine

C21H25F2N3O3S — CID 122191631

IUPAC5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(F)cn3)CC2)cc1F
InChIInChI=1S/C21H25F2N3O3S/c1-30(27,28)20-3-2-14(8-19(20)23)12-29-13-16-9-18(16)15-4-6-26(7-5-15)21-24-10-17(22)11-25-21/h2-3,8,10-11,15-16,18H,4-7,9,12-13H2,1H3/t16-,18+/m0/s1
InChIKeyVYUZUCFTYUNDMX-FUHWJXTLSA-N
MW437.51 g/mol
LogP3.23
Rot. Bonds7

About 5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine

5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 122191631) has the molecular formula C21H25F2N3O3S and a molecular weight of 437.51 g/mol. Its IUPAC name is 5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID122191631
Molecular FormulaC21H25F2N3O3S
Molecular Weight437.51 g/mol
Exact Mass437.16
IUPAC Name5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(F)cn3)CC2)cc1F
InChIInChI=1S/C21H25F2N3O3S/c1-30(27,28)20-3-2-14(8-19(20)23)12-29-13-16-9-18(16)15-4-6-26(7-5-15)21-24-10-17(22)11-25-21/h2-3,8,10-11,15-16,18H,4-7,9,12-13H2,1H3/t16-,18+/m0/s1
InChIKeyVYUZUCFTYUNDMX-FUHWJXTLSA-N
XLogP3.23
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 122191631) is 5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is CS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(F)cn3)CC2)cc1F.
What is the InChIKey of 5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is VYUZUCFTYUNDMX-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H25F2N3O3S/c1-30(27,28)20-3-2-14(8-19(20)23)12-29-13-16-9-18(16)15-4-6-26(7-5-15)21-24-10-17(22)11-25-21/h2-3,8,10-11,15-16,18H,4-7,9,12-13H2,1H3/t16-,18+/m0/s1.
What are the key properties of 5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 437.51 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 122191631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).