tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate

C23H23F3N4O4S — CID 169259566

IUPACtert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CS1(=O)=O
InChIInChI=1S/C23H23F3N4O4S/c1-22(2,3)34-21(31)30-12-16(13-35(30,32)33)27-20-18-7-5-4-6-17(18)19(28-29-20)14-8-10-15(11-9-14)23(24,25)26/h4-11,16H,12-13H2,1-3H3,(H,27,29)
InChIKeyRGMPQFQEISOVMB-UHFFFAOYSA-N
MW508.52 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate

tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate (PubChem CID 169259566) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate
PubChem CID169259566
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC Nametert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CS1(=O)=O
InChIInChI=1S/C23H23F3N4O4S/c1-22(2,3)34-21(31)30-12-16(13-35(30,32)33)27-20-18-7-5-4-6-17(18)19(28-29-20)14-8-10-15(11-9-14)23(24,25)26/h4-11,16H,12-13H2,1-3H3,(H,27,29)
InChIKeyRGMPQFQEISOVMB-UHFFFAOYSA-N
XLogP4.68
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate
CID 169259258
tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate
CID 169259222
tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259238
(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid
CID 170311437
1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 169259307
3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol
CID 169259706
tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate
CID 169259457
(3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide
CID 169259305
(3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol
CID 169259386
tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 169259251
N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine
CID 170553920
tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 169230328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate (CID 169259566) is tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CS1(=O)=O.
What is the InChIKey of tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate?
The InChIKey is RGMPQFQEISOVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c1-22(2,3)34-21(31)30-12-16(13-35(30,32)33)27-20-18-7-5-4-6-17(18)19(28-29-20)14-8-10-15(11-9-14)23(24,25)26/h4-11,16H,12-13H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate?
tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate has a molecular weight of 508.52 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate is sourced from PubChem (CID 169259566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).