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

C21H27F4N5O4S2 — CID 139556911

IUPACN-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide
SMILESCC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CNS(C)(=O)=O)c(C(F)(F)F)n1
InChIInChI=1S/C21H27F4N5O4S2/c1-13(2)17-12-29(15-5-6-16(22)18(9-15)35(3,31)32)7-8-30(17)20-26-10-14(11-27-36(4,33)34)19(28-20)21(23,24)25/h5-6,9-10,13,17,27H,7-8,11-12H2,1-4H3
InChIKeyQQVBOEBRRVCOPV-UHFFFAOYSA-N
MW553.60 g/mol
LogP2.44
Rot. Bonds7

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

N-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide (PubChem CID 139556911) has the molecular formula C21H27F4N5O4S2 and a molecular weight of 553.60 g/mol. Its IUPAC name is N-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide
PubChem CID139556911
Molecular FormulaC21H27F4N5O4S2
Molecular Weight553.60 g/mol
Exact Mass553.14
IUPAC NameN-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide
SMILESCC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CNS(C)(=O)=O)c(C(F)(F)F)n1
InChIInChI=1S/C21H27F4N5O4S2/c1-13(2)17-12-29(15-5-6-16(22)18(9-15)35(3,31)32)7-8-30(17)20-26-10-14(11-27-36(4,33)34)19(28-20)21(23,24)25/h5-6,9-10,13,17,27H,7-8,11-12H2,1-4H3
InChIKeyQQVBOEBRRVCOPV-UHFFFAOYSA-N
XLogP2.44
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.60
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide (CID 139556911) is N-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide is CC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CNS(C)(=O)=O)c(C(F)(F)F)n1.
What is the InChIKey of N-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide?
The InChIKey is QQVBOEBRRVCOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4N5O4S2/c1-13(2)17-12-29(15-5-6-16(22)18(9-15)35(3,31)32)7-8-30(17)20-26-10-14(11-27-36(4,33)34)19(28-20)21(23,24)25/h5-6,9-10,13,17,27H,7-8,11-12H2,1-4H3.
What are the key properties of N-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide?
N-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide has a molecular weight of 553.60 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139556911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).