tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate

C32H39F3N4O4S — CID 59154113

IUPACtert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCCCCN(C)C(=O)[C@@H]1CC(Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H39F3N4O4S/c1-8-9-10-11-14-38(7)29(40)24-15-21(17-39(24)30(41)43-31(4,5)6)42-25-16-23(28-37-26(18-44-28)32(33,34)35)36-27-20(3)19(2)12-13-22(25)27/h8,12-13,16,18,21,24H,1,9-11,14-15,17H2,2-7H3/t21?,24-/m0/s1
InChIKeyDUMCUUZDDZCHIN-FHZUCYEKSA-N
MW632.75 g/mol
LogP7.57
Rot. Bonds9

About tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59154113) has the molecular formula C32H39F3N4O4S and a molecular weight of 632.75 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59154113
Molecular FormulaC32H39F3N4O4S
Molecular Weight632.75 g/mol
Exact Mass632.26
IUPAC Nametert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCCCCN(C)C(=O)[C@@H]1CC(Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H39F3N4O4S/c1-8-9-10-11-14-38(7)29(40)24-15-21(17-39(24)30(41)43-31(4,5)6)42-25-16-23(28-37-26(18-44-28)32(33,34)35)36-27-20(3)19(2)12-13-22(25)27/h8,12-13,16,18,21,24H,1,9-11,14-15,17H2,2-7H3/t21?,24-/m0/s1
InChIKeyDUMCUUZDDZCHIN-FHZUCYEKSA-N
XLogP7.57
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate (CID 59154113) is tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate is C=CCCCCN(C)C(=O)[C@@H]1CC(Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DUMCUUZDDZCHIN-FHZUCYEKSA-N. The full InChI is InChI=1S/C32H39F3N4O4S/c1-8-9-10-11-14-38(7)29(40)24-15-21(17-39(24)30(41)43-31(4,5)6)42-25-16-23(28-37-26(18-44-28)32(33,34)35)36-27-20(3)19(2)12-13-22(25)27/h8,12-13,16,18,21,24H,1,9-11,14-15,17H2,2-7H3/t21?,24-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 632.75 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59154113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).