2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine

C19H23F3N4O2S — CID 127049313

IUPAC2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C19H23F3N4O2S/c1-13(2)16-12-25(14-5-4-6-15(11-14)29(3,27)28)9-10-26(16)18-23-8-7-17(24-18)19(20,21)22/h4-8,11,13,16H,9-10,12H2,1-3H3/t16-/m0/s1
InChIKeyXVRHEEOCNTZUNF-INIZCTEOSA-N
MW428.48 g/mol
LogP3.25
Rot. Bonds4

About 2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 127049313) has the molecular formula C19H23F3N4O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID127049313
Molecular FormulaC19H23F3N4O2S
Molecular Weight428.48 g/mol
Exact Mass428.15
IUPAC Name2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C19H23F3N4O2S/c1-13(2)16-12-25(14-5-4-6-15(11-14)29(3,27)28)9-10-26(16)18-23-8-7-17(24-18)19(20,21)22/h4-8,11,13,16H,9-10,12H2,1-3H3/t16-/m0/s1
InChIKeyXVRHEEOCNTZUNF-INIZCTEOSA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 118883427
CID 118883427
5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 118883423
1-Isopropyl-7-(methylsulfonyl)-2-(4-(trifluoromethyl)pyrimidin-2-yl)-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine
CID 89815984
1-(4-(Methylsulfonyl)phenyl)-1''-(pyrimidin-2-yl)-4,4''-bipiperidine
CID 25012522
2-isopropyl-7-(3-(methylsulfonyl)pyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52942485
1-(5-Methylpyrimidin-2-yl)-1''-(4-(methylsulfonyl)phenyl)-4,4''-bipiperidine
CID 54583894
[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
CID 118883429
2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
CID 118883492
2-[4-(3-Methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 127049312
(R)-5-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 130304943
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-5-((methylthio)methyl)-4-(trifluoromethyl)pyrimidine
CID 137554498
(R)-5-cyclopropyl-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 137554536

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 127049313) is 2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine is CC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is XVRHEEOCNTZUNF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23F3N4O2S/c1-13(2)16-12-25(14-5-4-6-15(11-14)29(3,27)28)9-10-26(16)18-23-8-7-17(24-18)19(20,21)22/h4-8,11,13,16H,9-10,12H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 428.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 127049313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).