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

C20H25F4N5O2S — CID 139556883

IUPAC[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
SMILESCC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CN)c(C(F)(F)F)n1
InChIInChI=1S/C20H25F4N5O2S/c1-12(2)16-11-28(14-4-5-15(21)17(8-14)32(3,30)31)6-7-29(16)19-26-10-13(9-25)18(27-19)20(22,23)24/h4-5,8,10,12,16H,6-7,9,11,25H2,1-3H3
InChIKeySCVHIRJCMCWHFT-UHFFFAOYSA-N
MW475.51 g/mol
LogP2.85
Rot. Bonds5

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

[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine (PubChem CID 139556883) has the molecular formula C20H25F4N5O2S and a molecular weight of 475.51 g/mol. Its IUPAC name is [2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine.

Molecular Properties

Compound Name[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
PubChem CID139556883
Molecular FormulaC20H25F4N5O2S
Molecular Weight475.51 g/mol
Exact Mass475.17
IUPAC Name[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
SMILESCC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CN)c(C(F)(F)F)n1
InChIInChI=1S/C20H25F4N5O2S/c1-12(2)16-11-28(14-4-5-15(21)17(8-14)32(3,30)31)6-7-29(16)19-26-10-13(9-25)18(27-19)20(22,23)24/h4-5,8,10,12,16H,6-7,9,11,25H2,1-3H3
InChIKeySCVHIRJCMCWHFT-UHFFFAOYSA-N
XLogP2.85
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.85
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]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The IUPAC name of [2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine (CID 139556883) is [2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine.
What is the SMILES notation for [2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The canonical SMILES for [2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine is CC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CN)c(C(F)(F)F)n1.
What is the InChIKey of [2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The InChIKey is SCVHIRJCMCWHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F4N5O2S/c1-12(2)16-11-28(14-4-5-15(21)17(8-14)32(3,30)31)6-7-29(16)19-26-10-13(9-25)18(27-19)20(22,23)24/h4-5,8,10,12,16H,6-7,9,11,25H2,1-3H3.
What are the key properties of [2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine has a molecular weight of 475.51 g/mol, XLogP of 2.85, 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]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine is sourced from PubChem (CID 139556883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).