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

C23H29F2N3O4S — CID 86717800

IUPAC2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3COCc3cc(F)c(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIInChI=1S/C23H29F2N3O4S/c1-31-12-16-10-26-23(27-11-16)28-5-3-17(4-6-28)19-9-18(19)14-32-13-15-7-20(24)22(21(25)8-15)33(2,29)30/h7-8,10-11,17-19H,3-6,9,12-14H2,1-2H3/t18-,19+/m0/s1
InChIKeyOKMHLQPMGIELJW-RBUKOAKNSA-N
MW481.57 g/mol
LogP3.37
Rot. Bonds9

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

2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine (PubChem CID 86717800) has the molecular formula C23H29F2N3O4S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
PubChem CID86717800
Molecular FormulaC23H29F2N3O4S
Molecular Weight481.57 g/mol
Exact Mass481.18
IUPAC Name2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3COCc3cc(F)c(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIInChI=1S/C23H29F2N3O4S/c1-31-12-16-10-26-23(27-11-16)28-5-3-17(4-6-28)19-9-18(19)14-32-13-15-7-20(24)22(21(25)8-15)33(2,29)30/h7-8,10-11,17-19H,3-6,9,12-14H2,1-2H3/t18-,19+/m0/s1
InChIKeyOKMHLQPMGIELJW-RBUKOAKNSA-N
XLogP3.37
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
The IUPAC name of 2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine (CID 86717800) is 2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine.
What is the SMILES notation for 2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
The canonical SMILES for 2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine is COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3cc(F)c(S(C)(=O)=O)c(F)c3)CC2)nc1.
What is the InChIKey of 2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
The InChIKey is OKMHLQPMGIELJW-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H29F2N3O4S/c1-31-12-16-10-26-23(27-11-16)28-5-3-17(4-6-28)19-9-18(19)14-32-13-15-7-20(24)22(21(25)8-15)33(2,29)30/h7-8,10-11,17-19H,3-6,9,12-14H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of 2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine has a molecular weight of 481.57 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine is sourced from PubChem (CID 86717800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).