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

C22H28FN3O4S — CID 90148901

IUPAC2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine
SMILESCOc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIInChI=1S/C22H28FN3O4S/c1-29-18-11-24-22(25-12-18)26-7-5-15(6-8-26)20-9-17(20)14-30-13-16-3-4-19(10-21(16)23)31(2,27)28/h3-4,10-12,15,17,20H,5-9,13-14H2,1-2H3/t17-,20+/m0/s1
InChIKeyYZCIZVFQKAHBPW-FXAWDEMLSA-N
MW449.55 g/mol
LogP3.10
Rot. Bonds8

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

2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine (PubChem CID 90148901) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine.

Molecular Properties

Compound Name2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine
PubChem CID90148901
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine
SMILESCOc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIInChI=1S/C22H28FN3O4S/c1-29-18-11-24-22(25-12-18)26-7-5-15(6-8-26)20-9-17(20)14-30-13-16-3-4-19(10-21(16)23)31(2,27)28/h3-4,10-12,15,17,20H,5-9,13-14H2,1-2H3/t17-,20+/m0/s1
InChIKeyYZCIZVFQKAHBPW-FXAWDEMLSA-N
XLogP3.10
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.10
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-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine?
The IUPAC name of 2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine (CID 90148901) is 2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine.
What is the SMILES notation for 2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine?
The canonical SMILES for 2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine is COc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1.
What is the InChIKey of 2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine?
The InChIKey is YZCIZVFQKAHBPW-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-29-18-11-24-22(25-12-18)26-7-5-15(6-8-26)20-9-17(20)14-30-13-16-3-4-19(10-21(16)23)31(2,27)28/h3-4,10-12,15,17,20H,5-9,13-14H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of 2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine?
2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine has a molecular weight of 449.55 g/mol, XLogP of 3.10, 8 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-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine is sourced from PubChem (CID 90148901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).