(3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one

C24H30ClFN4O3S — CID 157349251

IUPAC(3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
SMILESCCc1cnc(N2CCC(N3CCC[C@H](Cc4cc(Cl)c(S(C)(=O)=O)cc4F)C3=O)CC2)nc1
InChIInChI=1S/C24H30ClFN4O3S/c1-3-16-14-27-24(28-15-16)29-9-6-19(7-10-29)30-8-4-5-17(23(30)31)11-18-12-20(25)22(13-21(18)26)34(2,32)33/h12-15,17,19H,3-11H2,1-2H3/t17-/m1/s1
InChIKeyBHIISSSHEMTZKT-QGZVFWFLSA-N
MW509.05 g/mol
LogP3.69
Rot. Bonds6

About (3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one

(3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one (PubChem CID 157349251) has the molecular formula C24H30ClFN4O3S and a molecular weight of 509.05 g/mol. Its IUPAC name is (3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
PubChem CID157349251
Molecular FormulaC24H30ClFN4O3S
Molecular Weight509.05 g/mol
Exact Mass508.17
IUPAC Name(3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
SMILESCCc1cnc(N2CCC(N3CCC[C@H](Cc4cc(Cl)c(S(C)(=O)=O)cc4F)C3=O)CC2)nc1
InChIInChI=1S/C24H30ClFN4O3S/c1-3-16-14-27-24(28-15-16)29-9-6-19(7-10-29)30-8-4-5-17(23(30)31)11-18-12-20(25)22(13-21(18)26)34(2,32)33/h12-15,17,19H,3-11H2,1-2H3/t17-/m1/s1
InChIKeyBHIISSSHEMTZKT-QGZVFWFLSA-N
XLogP3.69
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
The IUPAC name of (3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one (CID 157349251) is (3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one.
What is the SMILES notation for (3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
The canonical SMILES for (3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one is CCc1cnc(N2CCC(N3CCC[C@H](Cc4cc(Cl)c(S(C)(=O)=O)cc4F)C3=O)CC2)nc1.
What is the InChIKey of (3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
The InChIKey is BHIISSSHEMTZKT-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30ClFN4O3S/c1-3-16-14-27-24(28-15-16)29-9-6-19(7-10-29)30-8-4-5-17(23(30)31)11-18-12-20(25)22(13-21(18)26)34(2,32)33/h12-15,17,19H,3-11H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
(3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one has a molecular weight of 509.05 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one is sourced from PubChem (CID 157349251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).