3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one

C27H27ClF3N3O4S — CID 11204026

IUPAC3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC(=O)N1CCN(CCCC(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1
InChIInChI=1S/C27H27ClF3N3O4S/c1-16(35)34-11-9-33(10-12-34)8-2-3-19(36)15-39-25-24(21-14-18(28)5-7-23(21)37)20-13-17(27(29,30)31)4-6-22(20)32-26(25)38/h4-7,13-14,37H,2-3,8-12,15H2,1H3,(H,32,38)
InChIKeyUGCHPTMRZVEORF-UHFFFAOYSA-N
MW582.04 g/mol
LogP5.18
Rot. Bonds8

About 3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one

3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11204026) has the molecular formula C27H27ClF3N3O4S and a molecular weight of 582.04 g/mol. Its IUPAC name is 3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11204026
Molecular FormulaC27H27ClF3N3O4S
Molecular Weight582.04 g/mol
Exact Mass581.14
IUPAC Name3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC(=O)N1CCN(CCCC(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1
InChIInChI=1S/C27H27ClF3N3O4S/c1-16(35)34-11-9-33(10-12-34)8-2-3-19(36)15-39-25-24(21-14-18(28)5-7-23(21)37)20-13-17(27(29,30)31)4-6-22(20)32-26(25)38/h4-7,13-14,37H,2-3,8-12,15H2,1H3,(H,32,38)
InChIKeyUGCHPTMRZVEORF-UHFFFAOYSA-N
XLogP5.18
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.04
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one 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 3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11204026) is 3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one is CC(=O)N1CCN(CCCC(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1.
What is the InChIKey of 3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is UGCHPTMRZVEORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O4S/c1-16(35)34-11-9-33(10-12-34)8-2-3-19(36)15-39-25-24(21-14-18(28)5-7-23(21)37)20-13-17(27(29,30)31)4-6-22(20)32-26(25)38/h4-7,13-14,37H,2-3,8-12,15H2,1H3,(H,32,38).
What are the key properties of 3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 582.04 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11204026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).