(5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C29H21F6N3O7S — CID 10009654

IUPAC(5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@@H](Cc2ccc(O)cc2)N(Cc2ccnc3ccccc23)C(=O)N1c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H20F3N3O5S.C2HF3O2/c28-27(29,30)39(37,38)21-11-7-19(8-12-21)33-25(35)24(15-17-5-9-20(34)10-6-17)32(26(33)36)16-18-13-14-31-23-4-2-1-3-22(18)23;3-2(4,5)1(6)7/h1-14,24,34H,15-16H2;(H,6,7)/t24-;/m1./s1
InChIKeyZYTXYOFBEXSCGU-GJFSDDNBSA-N
MW669.56 g/mol
LogP5.45
Rot. Bonds6

About (5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

(5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 10009654) has the molecular formula C29H21F6N3O7S and a molecular weight of 669.56 g/mol. Its IUPAC name is (5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID10009654
Molecular FormulaC29H21F6N3O7S
Molecular Weight669.56 g/mol
Exact Mass669.10
IUPAC Name(5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@@H](Cc2ccc(O)cc2)N(Cc2ccnc3ccccc23)C(=O)N1c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H20F3N3O5S.C2HF3O2/c28-27(29,30)39(37,38)21-11-7-19(8-12-21)33-25(35)24(15-17-5-9-20(34)10-6-17)32(26(33)36)16-18-13-14-31-23-4-2-1-3-22(18)23;3-2(4,5)1(6)7/h1-14,24,34H,15-16H2;(H,6,7)/t24-;/m1./s1
InChIKeyZYTXYOFBEXSCGU-GJFSDDNBSA-N
XLogP5.45
TPSA145.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.56
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 10009654) is (5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1[C@@H](Cc2ccc(O)cc2)N(Cc2ccnc3ccccc23)C(=O)N1c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is ZYTXYOFBEXSCGU-GJFSDDNBSA-N. The full InChI is InChI=1S/C27H20F3N3O5S.C2HF3O2/c28-27(29,30)39(37,38)21-11-7-19(8-12-21)33-25(35)24(15-17-5-9-20(34)10-6-17)32(26(33)36)16-18-13-14-31-23-4-2-1-3-22(18)23;3-2(4,5)1(6)7/h1-14,24,34H,15-16H2;(H,6,7)/t24-;/m1./s1.
What are the key properties of (5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
(5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 669.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-hydroxyphenyl)methyl]-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10009654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).