[4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate

C26H32F3N5O4S — CID 118883572

IUPAC[4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate
SMILESCC(=O)OCc1ccc(N2CCN(c3ncc(C(C)(C)C#N)c(C(F)(F)F)n3)[C@H](C(C)C)C2)cc1S(C)(=O)=O
InChIInChI=1S/C26H32F3N5O4S/c1-16(2)21-13-33(19-8-7-18(14-38-17(3)35)22(11-19)39(6,36)37)9-10-34(21)24-31-12-20(25(4,5)15-30)23(32-24)26(27,28)29/h7-8,11-12,16,21H,9-10,13-14H2,1-6H3/t21-/m0/s1
InChIKeyDDVVHEAHUBZZRQ-NRFANRHFSA-N
MW567.63 g/mol
LogP4.11
Rot. Bonds7

About [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate

[4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate (PubChem CID 118883572) has the molecular formula C26H32F3N5O4S and a molecular weight of 567.63 g/mol. Its IUPAC name is [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate
PubChem CID118883572
Molecular FormulaC26H32F3N5O4S
Molecular Weight567.63 g/mol
Exact Mass567.21
IUPAC Name[4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate
SMILESCC(=O)OCc1ccc(N2CCN(c3ncc(C(C)(C)C#N)c(C(F)(F)F)n3)[C@H](C(C)C)C2)cc1S(C)(=O)=O
InChIInChI=1S/C26H32F3N5O4S/c1-16(2)21-13-33(19-8-7-18(14-38-17(3)35)22(11-19)39(6,36)37)9-10-34(21)24-31-12-20(25(4,5)15-30)23(32-24)26(27,28)29/h7-8,11-12,16,21H,9-10,13-14H2,1-6H3/t21-/m0/s1
InChIKeyDDVVHEAHUBZZRQ-NRFANRHFSA-N
XLogP4.11
TPSA116.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.63
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

[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
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine
CID 118872013
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139556939
2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol
CID 130305010
5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide
CID 130308282
[4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate
CID 130304984
3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid
CID 139556885
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-5-carboxylic acid
CID 139556934
[2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol
CID 130308297
1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidin-5-yl]ethanone
CID 130304960
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-prop-1-en-2-ylpyrimidine
CID 130304962

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate?
The IUPAC name of [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate (CID 118883572) is [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate.
What is the SMILES notation for [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate?
The canonical SMILES for [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate is CC(=O)OCc1ccc(N2CCN(c3ncc(C(C)(C)C#N)c(C(F)(F)F)n3)[C@H](C(C)C)C2)cc1S(C)(=O)=O.
What is the InChIKey of [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate?
The InChIKey is DDVVHEAHUBZZRQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32F3N5O4S/c1-16(2)21-13-33(19-8-7-18(14-38-17(3)35)22(11-19)39(6,36)37)9-10-34(21)24-31-12-20(25(4,5)15-30)23(32-24)26(27,28)29/h7-8,11-12,16,21H,9-10,13-14H2,1-6H3/t21-/m0/s1.
What are the key properties of [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate?
[4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate has a molecular weight of 567.63 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate is sourced from PubChem (CID 118883572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).