(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide

C27H28ClF3N4O5S — CID 24953381

IUPAC(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
SMILESCS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28ClF3N4O5S/c1-41(38,39)35(22-8-12-24(13-9-22)40-23-10-2-19(3-11-23)27(29,30)31)18-25(26(36)32-37)34-16-14-33(15-17-34)21-6-4-20(28)5-7-21/h2-13,25,37H,14-18H2,1H3,(H,32,36)/t25-/m0/s1
InChIKeyGGFOVHADCXFYBC-VWLOTQADSA-N
MW613.06 g/mol
LogP4.61
Rot. Bonds9

About (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide

(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide (PubChem CID 24953381) has the molecular formula C27H28ClF3N4O5S and a molecular weight of 613.06 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
PubChem CID24953381
Molecular FormulaC27H28ClF3N4O5S
Molecular Weight613.06 g/mol
Exact Mass612.14
IUPAC Name(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
SMILESCS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28ClF3N4O5S/c1-41(38,39)35(22-8-12-24(13-9-22)40-23-10-2-19(3-11-23)27(29,30)31)18-25(26(36)32-37)34-16-14-33(15-17-34)21-6-4-20(28)5-7-21/h2-13,25,37H,14-18H2,1H3,(H,32,36)/t25-/m0/s1
InChIKeyGGFOVHADCXFYBC-VWLOTQADSA-N
XLogP4.61
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.06
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide (CID 24953381) is (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide is CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The InChIKey is GGFOVHADCXFYBC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28ClF3N4O5S/c1-41(38,39)35(22-8-12-24(13-9-22)40-23-10-2-19(3-11-23)27(29,30)31)18-25(26(36)32-37)34-16-14-33(15-17-34)21-6-4-20(28)5-7-21/h2-13,25,37H,14-18H2,1H3,(H,32,36)/t25-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide has a molecular weight of 613.06 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide is sourced from PubChem (CID 24953381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).