N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

C29H26ClF3N4O3S — CID 11157728

IUPACN-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccc(Sc3c(-c4cc(Cl)ccc4O)c4cc(C(F)(F)F)ccc4[nH]c3=O)cc2)CC1
InChIInChI=1S/C29H26ClF3N4O3S/c1-36-10-12-37(13-11-36)16-25(39)34-19-4-6-20(7-5-19)41-27-26(22-15-18(30)3-9-24(22)38)21-14-17(29(31,32)33)2-8-23(21)35-28(27)40/h2-9,14-15,38H,10-13,16H2,1H3,(H,34,39)(H,35,40)
InChIKeyNNRKUMJYZKKVBP-UHFFFAOYSA-N
MW603.07 g/mol
LogP5.91
Rot. Bonds6

About N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 11157728) has the molecular formula C29H26ClF3N4O3S and a molecular weight of 603.07 g/mol. Its IUPAC name is N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID11157728
Molecular FormulaC29H26ClF3N4O3S
Molecular Weight603.07 g/mol
Exact Mass602.14
IUPAC NameN-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccc(Sc3c(-c4cc(Cl)ccc4O)c4cc(C(F)(F)F)ccc4[nH]c3=O)cc2)CC1
InChIInChI=1S/C29H26ClF3N4O3S/c1-36-10-12-37(13-11-36)16-25(39)34-19-4-6-20(7-5-19)41-27-26(22-15-18(30)3-9-24(22)38)21-14-17(29(31,32)33)2-8-23(21)35-28(27)40/h2-9,14-15,38H,10-13,16H2,1H3,(H,34,39)(H,35,40)
InChIKeyNNRKUMJYZKKVBP-UHFFFAOYSA-N
XLogP5.91
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.07
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 11157728) is N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2ccc(Sc3c(-c4cc(Cl)ccc4O)c4cc(C(F)(F)F)ccc4[nH]c3=O)cc2)CC1.
What is the InChIKey of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is NNRKUMJYZKKVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O3S/c1-36-10-12-37(13-11-36)16-25(39)34-19-4-6-20(7-5-19)41-27-26(22-15-18(30)3-9-24(22)38)21-14-17(29(31,32)33)2-8-23(21)35-28(27)40/h2-9,14-15,38H,10-13,16H2,1H3,(H,34,39)(H,35,40).
What are the key properties of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 603.07 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 11157728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).