5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide

C23H27ClF3N5O5S — CID 146680856

IUPAC5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide
SMILESO=C(CCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1)NO
InChIInChI=1S/C23H27ClF3N5O5S/c24-17-13-16(23(25,26)27)14-19(15-17)31-9-11-32(12-10-31)38(36,37)20-6-4-18(5-7-20)29-22(34)28-8-2-1-3-21(33)30-35/h4-7,13-15,35H,1-3,8-12H2,(H,30,33)(H2,28,29,34)
InChIKeyYNBLMVJKYWHKRJ-UHFFFAOYSA-N
MW578.01 g/mol
LogP3.67
Rot. Bonds9

About 5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide

5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide (PubChem CID 146680856) has the molecular formula C23H27ClF3N5O5S and a molecular weight of 578.01 g/mol. Its IUPAC name is 5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide.

Molecular Properties

Compound Name5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide
PubChem CID146680856
Molecular FormulaC23H27ClF3N5O5S
Molecular Weight578.01 g/mol
Exact Mass577.14
IUPAC Name5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide
SMILESO=C(CCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1)NO
InChIInChI=1S/C23H27ClF3N5O5S/c24-17-13-16(23(25,26)27)14-19(15-17)31-9-11-32(12-10-31)38(36,37)20-6-4-18(5-7-20)29-22(34)28-8-2-1-3-21(33)30-35/h4-7,13-15,35H,1-3,8-12H2,(H,30,33)(H2,28,29,34)
InChIKeyYNBLMVJKYWHKRJ-UHFFFAOYSA-N
XLogP3.67
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.01
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide?
The IUPAC name of 5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide (CID 146680856) is 5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide.
What is the SMILES notation for 5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide?
The canonical SMILES for 5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide is O=C(CCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1)NO.
What is the InChIKey of 5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide?
The InChIKey is YNBLMVJKYWHKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N5O5S/c24-17-13-16(23(25,26)27)14-19(15-17)31-9-11-32(12-10-31)38(36,37)20-6-4-18(5-7-20)29-22(34)28-8-2-1-3-21(33)30-35/h4-7,13-15,35H,1-3,8-12H2,(H,30,33)(H2,28,29,34).
What are the key properties of 5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide?
5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide has a molecular weight of 578.01 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxypentanamide is sourced from PubChem (CID 146680856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).