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

C24H32FN3O4S — CID 71128816

IUPAC2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(1-methoxyethyl)pyrimidine
SMILESCOC(C)c1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIInChI=1S/C24H32FN3O4S/c1-16(31-2)20-12-26-24(27-13-20)28-8-6-17(7-9-28)22-10-19(22)15-32-14-18-4-5-21(11-23(18)25)33(3,29)30/h4-5,11-13,16-17,19,22H,6-10,14-15H2,1-3H3/t16?,19-,22+/m0/s1
InChIKeySMBLEJLXWSIGJX-JEWJRUSMSA-N
MW477.60 g/mol
LogP3.80
Rot. Bonds9

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

2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(1-methoxyethyl)pyrimidine (PubChem CID 71128816) has the molecular formula C24H32FN3O4S and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(1-methoxyethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(1-methoxyethyl)pyrimidine
PubChem CID71128816
Molecular FormulaC24H32FN3O4S
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(1-methoxyethyl)pyrimidine
SMILESCOC(C)c1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIInChI=1S/C24H32FN3O4S/c1-16(31-2)20-12-26-24(27-13-20)28-8-6-17(7-9-28)22-10-19(22)15-32-14-18-4-5-21(11-23(18)25)33(3,29)30/h4-5,11-13,16-17,19,22H,6-10,14-15H2,1-3H3/t16?,19-,22+/m0/s1
InChIKeySMBLEJLXWSIGJX-JEWJRUSMSA-N
XLogP3.80
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.80
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-(1-methoxyethyl)pyrimidine?
The IUPAC name of 2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(1-methoxyethyl)pyrimidine (CID 71128816) is 2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(1-methoxyethyl)pyrimidine.
What is the SMILES notation for 2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(1-methoxyethyl)pyrimidine?
The canonical SMILES for 2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(1-methoxyethyl)pyrimidine is COC(C)c1cnc(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-(1-methoxyethyl)pyrimidine?
The InChIKey is SMBLEJLXWSIGJX-JEWJRUSMSA-N. The full InChI is InChI=1S/C24H32FN3O4S/c1-16(31-2)20-12-26-24(27-13-20)28-8-6-17(7-9-28)22-10-19(22)15-32-14-18-4-5-21(11-23(18)25)33(3,29)30/h4-5,11-13,16-17,19,22H,6-10,14-15H2,1-3H3/t16?,19-,22+/m0/s1.
What are the key properties of 2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(1-methoxyethyl)pyrimidine?
2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(1-methoxyethyl)pyrimidine has a molecular weight of 477.60 g/mol, XLogP of 3.80, 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-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(1-methoxyethyl)pyrimidine is sourced from PubChem (CID 71128816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).