3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide

C20H23ClF3N5O3S — CID 139556899

IUPAC3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide
SMILESCC(C)C1CN(c2ccc(C(N)=O)c(S(C)(=O)=O)c2Cl)CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C20H23ClF3N5O3S/c1-11(2)14-10-28(8-9-29(14)19-26-7-6-15(27-19)20(22,23)24)13-5-4-12(18(25)30)17(16(13)21)33(3,31)32/h4-7,11,14H,8-10H2,1-3H3,(H2,25,30)
InChIKeyPISJKDSISKAUFY-UHFFFAOYSA-N
MW505.95 g/mol
LogP3.00
Rot. Bonds5

About 3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide

3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide (PubChem CID 139556899) has the molecular formula C20H23ClF3N5O3S and a molecular weight of 505.95 g/mol. Its IUPAC name is 3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide
PubChem CID139556899
Molecular FormulaC20H23ClF3N5O3S
Molecular Weight505.95 g/mol
Exact Mass505.12
IUPAC Name3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide
SMILESCC(C)C1CN(c2ccc(C(N)=O)c(S(C)(=O)=O)c2Cl)CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C20H23ClF3N5O3S/c1-11(2)14-10-28(8-9-29(14)19-26-7-6-15(27-19)20(22,23)24)13-5-4-12(18(25)30)17(16(13)21)33(3,31)32/h4-7,11,14H,8-10H2,1-3H3,(H2,25,30)
InChIKeyPISJKDSISKAUFY-UHFFFAOYSA-N
XLogP3.00
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.95
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide
CID 139556893
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139556939
(3S,4S)-4-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 122064060
methyl 5-methyl-10-methylsulfonyl-4-propan-2-yl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxylate
CID 123620939
2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 36615862
[(1S)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
CID 71735262
(2S,4S)-4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 128978423
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine
CID 118872013
[4-[4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol
CID 118872104
[4-[(3R)-4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol
CID 91827457
N-methyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide
CID 48736158
1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidin-5-yl]ethanone
CID 130304960

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide?
The IUPAC name of 3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide (CID 139556899) is 3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide.
What is the SMILES notation for 3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide?
The canonical SMILES for 3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide is CC(C)C1CN(c2ccc(C(N)=O)c(S(C)(=O)=O)c2Cl)CCN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of 3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide?
The InChIKey is PISJKDSISKAUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N5O3S/c1-11(2)14-10-28(8-9-29(14)19-26-7-6-15(27-19)20(22,23)24)13-5-4-12(18(25)30)17(16(13)21)33(3,31)32/h4-7,11,14H,8-10H2,1-3H3,(H2,25,30).
What are the key properties of 3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide?
3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide has a molecular weight of 505.95 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylsulfonyl-4-[3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzamide is sourced from PubChem (CID 139556899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).