1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide

C28H36F4N4O3S — CID 57418382

IUPAC1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide
SMILESCC(C)CNC(=O)C1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIInChI=1S/C28H36F4N4O3S/c1-19(2)17-33-27(37)21-9-11-34(12-10-21)23-5-4-6-24(16-23)40(38,39)36-14-13-35(18-20(36)3)26-8-7-22(29)15-25(26)28(30,31)32/h4-8,15-16,19-21H,9-14,17-18H2,1-3H3,(H,33,37)/t20-/m1/s1
InChIKeyKEWHFUDEUZSNSH-HXUWFJFHSA-N
MW584.68 g/mol
LogP4.73
Rot. Bonds7

About 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide

1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide (PubChem CID 57418382) has the molecular formula C28H36F4N4O3S and a molecular weight of 584.68 g/mol. Its IUPAC name is 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide
PubChem CID57418382
Molecular FormulaC28H36F4N4O3S
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC Name1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide
SMILESCC(C)CNC(=O)C1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIInChI=1S/C28H36F4N4O3S/c1-19(2)17-33-27(37)21-9-11-34(12-10-21)23-5-4-6-24(16-23)40(38,39)36-14-13-35(18-20(36)3)26-8-7-22(29)15-25(26)28(30,31)32/h4-8,15-16,19-21H,9-14,17-18H2,1-3H3,(H,33,37)/t20-/m1/s1
InChIKeyKEWHFUDEUZSNSH-HXUWFJFHSA-N
XLogP4.73
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide (CID 57418382) is 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide is CC(C)CNC(=O)C1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1.
What is the InChIKey of 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide?
The InChIKey is KEWHFUDEUZSNSH-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H36F4N4O3S/c1-19(2)17-33-27(37)21-9-11-34(12-10-21)23-5-4-6-24(16-23)40(38,39)36-14-13-35(18-20(36)3)26-8-7-22(29)15-25(26)28(30,31)32/h4-8,15-16,19-21H,9-14,17-18H2,1-3H3,(H,33,37)/t20-/m1/s1.
What are the key properties of 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide?
1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide has a molecular weight of 584.68 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 57418382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).