(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine

C20H26FN3O3S — CID 118872032

IUPAC(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine
SMILESCOc1cc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)ccn1
InChIInChI=1S/C20H26FN3O3S/c1-14(2)18-13-23(15-5-6-17(21)19(11-15)28(4,25)26)9-10-24(18)16-7-8-22-20(12-16)27-3/h5-8,11-12,14,18H,9-10,13H2,1-4H3/t18-/m0/s1
InChIKeyOPEYIXLYURKODO-SFHVURJKSA-N
MW407.51 g/mol
LogP2.98
Rot. Bonds5

About (2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine

(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine (PubChem CID 118872032) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is (2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine.

Molecular Properties

Compound Name(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine
PubChem CID118872032
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine
SMILESCOc1cc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)ccn1
InChIInChI=1S/C20H26FN3O3S/c1-14(2)18-13-23(15-5-6-17(21)19(11-15)28(4,25)26)9-10-24(18)16-7-8-22-20(12-16)27-3/h5-8,11-12,14,18H,9-10,13H2,1-4H3/t18-/m0/s1
InChIKeyOPEYIXLYURKODO-SFHVURJKSA-N
XLogP2.98
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine
CID 130305015
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide
CID 139556893
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-5-carboxylic acid
CID 139556934
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine
CID 118872013
2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol
CID 130305010
1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidin-5-yl]ethanone
CID 130304960
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-prop-1-en-2-ylpyrimidine
CID 130304962
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139556939
tert-butyl (3R)-4-(2-methoxy-4-pyridinyl)-3-propan-2-ylpiperazine-1-carboxylate
CID 118872027
[2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol
CID 130308297
lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide
CID 157130503
(2R)-1-methyl-4-(4-methyl-3-methylsulfonylphenyl)-2-propan-2-ylpiperazine
CID 130304947

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine?
The IUPAC name of (2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine (CID 118872032) is (2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine.
What is the SMILES notation for (2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine?
The canonical SMILES for (2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine is COc1cc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)ccn1.
What is the InChIKey of (2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine?
The InChIKey is OPEYIXLYURKODO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-14(2)18-13-23(15-5-6-17(21)19(11-15)28(4,25)26)9-10-24(18)16-7-8-22-20(12-16)27-3/h5-8,11-12,14,18H,9-10,13H2,1-4H3/t18-/m0/s1.
What are the key properties of (2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine?
(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine has a molecular weight of 407.51 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine is sourced from PubChem (CID 118872032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).