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

C30H28ClF3N4O3S — CID 11215694

IUPACN-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)Nc2ccc(Sc3c(-c4cc(Cl)ccc4O)c4cc(C(F)(F)F)ccc4[nH]c3=O)cc2)CC1
InChIInChI=1S/C30H28ClF3N4O3S/c1-37-12-14-38(15-13-37)11-10-26(40)35-20-4-6-21(7-5-20)42-28-27(23-17-19(31)3-9-25(23)39)22-16-18(30(32,33)34)2-8-24(22)36-29(28)41/h2-9,16-17,39H,10-15H2,1H3,(H,35,40)(H,36,41)
InChIKeyLIERLSCNSFKFOL-UHFFFAOYSA-N
MW617.09 g/mol
LogP6.30
Rot. Bonds7

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

N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 11215694) has the molecular formula C30H28ClF3N4O3S and a molecular weight of 617.09 g/mol. Its IUPAC name is N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID11215694
Molecular FormulaC30H28ClF3N4O3S
Molecular Weight617.09 g/mol
Exact Mass616.15
IUPAC NameN-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)Nc2ccc(Sc3c(-c4cc(Cl)ccc4O)c4cc(C(F)(F)F)ccc4[nH]c3=O)cc2)CC1
InChIInChI=1S/C30H28ClF3N4O3S/c1-37-12-14-38(15-13-37)11-10-26(40)35-20-4-6-21(7-5-20)42-28-27(23-17-19(31)3-9-25(23)39)22-16-18(30(32,33)34)2-8-24(22)36-29(28)41/h2-9,16-17,39H,10-15H2,1H3,(H,35,40)(H,36,41)
InChIKeyLIERLSCNSFKFOL-UHFFFAOYSA-N
XLogP6.30
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.09
LogP ≤ 56.30
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]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 11215694) is N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(CCC(=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]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is LIERLSCNSFKFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N4O3S/c1-37-12-14-38(15-13-37)11-10-26(40)35-20-4-6-21(7-5-20)42-28-27(23-17-19(31)3-9-25(23)39)22-16-18(30(32,33)34)2-8-24(22)36-29(28)41/h2-9,16-17,39H,10-15H2,1H3,(H,35,40)(H,36,41).
What are the key properties of N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide?
N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 617.09 g/mol, XLogP of 6.30, 7 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]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 11215694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).