2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide

C20H23F4N5O3S — CID 139556939

IUPAC2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(F)(F)F)c(C(N)=O)n1
InChIInChI=1S/C20H23F4N5O3S/c1-11(2)15-10-28(12-4-5-14(21)16(8-12)33(3,31)32)6-7-29(15)19-26-9-13(20(22,23)24)17(27-19)18(25)30/h4-5,8-9,11,15H,6-7,10H2,1-3H3,(H2,25,30)
InChIKeyMOLPHGVUKWQWMX-UHFFFAOYSA-N
MW489.50 g/mol
LogP2.49
Rot. Bonds5

About 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide

2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 139556939) has the molecular formula C20H23F4N5O3S and a molecular weight of 489.50 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID139556939
Molecular FormulaC20H23F4N5O3S
Molecular Weight489.50 g/mol
Exact Mass489.15
IUPAC Name2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(F)(F)F)c(C(N)=O)n1
InChIInChI=1S/C20H23F4N5O3S/c1-11(2)15-10-28(12-4-5-14(21)16(8-12)33(3,31)32)6-7-29(15)19-26-9-13(20(22,23)24)17(27-19)18(25)30/h4-5,8-9,11,15H,6-7,10H2,1-3H3,(H2,25,30)
InChIKeyMOLPHGVUKWQWMX-UHFFFAOYSA-N
XLogP2.49
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide (CID 139556939) is 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide is CC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(F)(F)F)c(C(N)=O)n1.
What is the InChIKey of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is MOLPHGVUKWQWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N5O3S/c1-11(2)15-10-28(12-4-5-14(21)16(8-12)33(3,31)32)6-7-29(15)19-26-9-13(20(22,23)24)17(27-19)18(25)30/h4-5,8-9,11,15H,6-7,10H2,1-3H3,(H2,25,30).
What are the key properties of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide?
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139556939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).