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

C22H27F4N5O3S — CID 118883457

IUPACN-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide
SMILESCC(=O)NCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C22H27F4N5O3S/c1-13(2)18-12-30(16-5-6-17(23)19(9-16)35(4,33)34)7-8-31(18)21-28-11-15(10-27-14(3)32)20(29-21)22(24,25)26/h5-6,9,11,13,18H,7-8,10,12H2,1-4H3,(H,27,32)/t18-/m0/s1
InChIKeyCSTOAOCVMBEIPA-SFHVURJKSA-N
MW517.55 g/mol
LogP3.03
Rot. Bonds6

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

N-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide (PubChem CID 118883457) has the molecular formula C22H27F4N5O3S and a molecular weight of 517.55 g/mol. Its IUPAC name is N-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide
PubChem CID118883457
Molecular FormulaC22H27F4N5O3S
Molecular Weight517.55 g/mol
Exact Mass517.18
IUPAC NameN-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide
SMILESCC(=O)NCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C22H27F4N5O3S/c1-13(2)18-12-30(16-5-6-17(23)19(9-16)35(4,33)34)7-8-31(18)21-28-11-15(10-27-14(3)32)20(29-21)22(24,25)26/h5-6,9,11,13,18H,7-8,10,12H2,1-4H3,(H,27,32)/t18-/m0/s1
InChIKeyCSTOAOCVMBEIPA-SFHVURJKSA-N
XLogP3.03
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide (CID 118883457) is N-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide is CC(=O)NCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C(F)(F)F.
What is the InChIKey of N-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide?
The InChIKey is CSTOAOCVMBEIPA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27F4N5O3S/c1-13(2)18-12-30(16-5-6-17(23)19(9-16)35(4,33)34)7-8-31(18)21-28-11-15(10-27-14(3)32)20(29-21)22(24,25)26/h5-6,9,11,13,18H,7-8,10,12H2,1-4H3,(H,27,32)/t18-/m0/s1.
What are the key properties of N-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide?
N-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide has a molecular weight of 517.55 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide is sourced from PubChem (CID 118883457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).