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

C24H29F2N3O3S — CID 71136666

IUPAC5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1c(F)cc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(C4CC4)cn3)CC2)cc1F
InChIInChI=1S/C24H29F2N3O3S/c1-33(30,31)23-21(25)8-15(9-22(23)26)13-32-14-18-10-20(18)17-4-6-29(7-5-17)24-27-11-19(12-28-24)16-2-3-16/h8-9,11-12,16-18,20H,2-7,10,13-14H2,1H3/t18-,20+/m0/s1
InChIKeyZOOYFWSGNKOQKC-AZUAARDMSA-N
MW477.58 g/mol
LogP4.11
Rot. Bonds8

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

5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 71136666) has the molecular formula C24H29F2N3O3S and a molecular weight of 477.58 g/mol. Its IUPAC name is 5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID71136666
Molecular FormulaC24H29F2N3O3S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Name5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1c(F)cc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(C4CC4)cn3)CC2)cc1F
InChIInChI=1S/C24H29F2N3O3S/c1-33(30,31)23-21(25)8-15(9-22(23)26)13-32-14-18-10-20(18)17-4-6-29(7-5-17)24-27-11-19(12-28-24)16-2-3-16/h8-9,11-12,16-18,20H,2-7,10,13-14H2,1H3/t18-,20+/m0/s1
InChIKeyZOOYFWSGNKOQKC-AZUAARDMSA-N
XLogP4.11
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 71136666) is 5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is CS(=O)(=O)c1c(F)cc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(C4CC4)cn3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is ZOOYFWSGNKOQKC-AZUAARDMSA-N. The full InChI is InChI=1S/C24H29F2N3O3S/c1-33(30,31)23-21(25)8-15(9-22(23)26)13-32-14-18-10-20(18)17-4-6-29(7-5-17)24-27-11-19(12-28-24)16-2-3-16/h8-9,11-12,16-18,20H,2-7,10,13-14H2,1H3/t18-,20+/m0/s1.
What are the key properties of 5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 477.58 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 71136666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).