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

C23H30FN3O4S — CID 71128813

IUPAC5-ethoxy-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCCOc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIInChI=1S/C23H30FN3O4S/c1-3-31-19-12-25-23(26-13-19)27-8-6-17(7-9-27)20-11-18(20)15-30-14-16-4-5-22(21(24)10-16)32(2,28)29/h4-5,10,12-13,17-18,20H,3,6-9,11,14-15H2,1-2H3/t18-,20+/m0/s1
InChIKeyVOYLJMOAUMQLCT-AZUAARDMSA-N
MW463.58 g/mol
LogP3.49
Rot. Bonds9

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

5-ethoxy-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 71128813) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is 5-ethoxy-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethoxy-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID71128813
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name5-ethoxy-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCCOc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIInChI=1S/C23H30FN3O4S/c1-3-31-19-12-25-23(26-13-19)27-8-6-17(7-9-27)20-11-18(20)15-30-14-16-4-5-22(21(24)10-16)32(2,28)29/h4-5,10,12-13,17-18,20H,3,6-9,11,14-15H2,1-2H3/t18-,20+/m0/s1
InChIKeyVOYLJMOAUMQLCT-AZUAARDMSA-N
XLogP3.49
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-ethoxy-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 71128813) is 5-ethoxy-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-ethoxy-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-ethoxy-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is CCOc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1.
What is the InChIKey of 5-ethoxy-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is VOYLJMOAUMQLCT-AZUAARDMSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-3-31-19-12-25-23(26-13-19)27-8-6-17(7-9-27)20-11-18(20)15-30-14-16-4-5-22(21(24)10-16)32(2,28)29/h4-5,10,12-13,17-18,20H,3,6-9,11,14-15H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of 5-ethoxy-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-ethoxy-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 463.58 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 71128813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).