3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

C27H20F3N3O4S — CID 165167137

IUPAC3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCOc1cc2nccc(Sc3ccc(N4C(=O)CN(c5cccc(C(F)(F)F)c5)C4=O)cc3)c2cc1OC
InChIInChI=1S/C27H20F3N3O4S/c1-36-22-13-20-21(14-23(22)37-2)31-11-10-24(20)38-19-8-6-17(7-9-19)33-25(34)15-32(26(33)35)18-5-3-4-16(12-18)27(28,29)30/h3-14H,15H2,1-2H3
InChIKeyDHWDNQPLLXKHKR-UHFFFAOYSA-N
MW539.54 g/mol
LogP6.40
Rot. Bonds6

About 3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 165167137) has the molecular formula C27H20F3N3O4S and a molecular weight of 539.54 g/mol. Its IUPAC name is 3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
PubChem CID165167137
Molecular FormulaC27H20F3N3O4S
Molecular Weight539.54 g/mol
Exact Mass539.11
IUPAC Name3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCOc1cc2nccc(Sc3ccc(N4C(=O)CN(c5cccc(C(F)(F)F)c5)C4=O)cc3)c2cc1OC
InChIInChI=1S/C27H20F3N3O4S/c1-36-22-13-20-21(14-23(22)37-2)31-11-10-24(20)38-19-8-6-17(7-9-19)33-25(34)15-32(26(33)35)18-5-3-4-16(12-18)27(28,29)30/h3-14H,15H2,1-2H3
InChIKeyDHWDNQPLLXKHKR-UHFFFAOYSA-N
XLogP6.40
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.54
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-hydroxy-1-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 165166989
N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
CID 138752837
3-[4-(7-methoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
CID 165167374
3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 165167362
3-[3-(fluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 165167141
3-[2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]benzoic acid
CID 10384140
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one
CID 143814747
3-[4-(6-methoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
CID 166060355
3-(2-methoxyphenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110566783
4-(4-chlorophenyl)sulfanyl-6-(trifluoromethyl)quinoline
CID 134101762
1-(3-ethyl-4-pyrazolo[1,5-a]pyrimidin-7-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 165167146
cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate
CID 15602833

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 165167137) is 3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is COc1cc2nccc(Sc3ccc(N4C(=O)CN(c5cccc(C(F)(F)F)c5)C4=O)cc3)c2cc1OC.
What is the InChIKey of 3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is DHWDNQPLLXKHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O4S/c1-36-22-13-20-21(14-23(22)37-2)31-11-10-24(20)38-19-8-6-17(7-9-19)33-25(34)15-32(26(33)35)18-5-3-4-16(12-18)27(28,29)30/h3-14H,15H2,1-2H3.
What are the key properties of 3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 539.54 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 165167137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).