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

C31H36ClF3N4O4S — CID 59154114

IUPACtert-butyl (2S)-4-[8-chloro-7-methyl-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(Cl)c(C)ccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36ClF3N4O4S/c1-7-8-9-10-13-38(6)28(40)22-14-19(16-39(22)29(41)43-30(3,4)5)42-23-15-21(27-37-24(17-44-27)31(33,34)35)36-26-20(23)12-11-18(2)25(26)32/h7,11-12,15,17,19,22H,1,8-10,13-14,16H2,2-6H3/t19?,22-/m0/s1
InChIKeyWSNITXSYJLCWCZ-BPARTEKVSA-N
MW653.17 g/mol
LogP7.91
Rot. Bonds9

About tert-butyl (2S)-4-[8-chloro-7-methyl-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-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59154114) has the molecular formula C31H36ClF3N4O4S and a molecular weight of 653.17 g/mol. Its IUPAC name is tert-butyl (2S)-4-[8-chloro-7-methyl-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-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59154114
Molecular FormulaC31H36ClF3N4O4S
Molecular Weight653.17 g/mol
Exact Mass652.21
IUPAC Nametert-butyl (2S)-4-[8-chloro-7-methyl-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(Cl)c(C)ccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36ClF3N4O4S/c1-7-8-9-10-13-38(6)28(40)22-14-19(16-39(22)29(41)43-30(3,4)5)42-23-15-21(27-37-24(17-44-27)31(33,34)35)36-26-20(23)12-11-18(2)25(26)32/h7,11-12,15,17,19,22H,1,8-10,13-14,16H2,2-6H3/t19?,22-/m0/s1
InChIKeyWSNITXSYJLCWCZ-BPARTEKVSA-N
XLogP7.91
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.17
LogP ≤ 57.91
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[8-chloro-7-methyl-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-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate (CID 59154114) is tert-butyl (2S)-4-[8-chloro-7-methyl-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-[8-chloro-7-methyl-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-[8-chloro-7-methyl-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(Cl)c(C)ccc23)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WSNITXSYJLCWCZ-BPARTEKVSA-N. The full InChI is InChI=1S/C31H36ClF3N4O4S/c1-7-8-9-10-13-38(6)28(40)22-14-19(16-39(22)29(41)43-30(3,4)5)42-23-15-21(27-37-24(17-44-27)31(33,34)35)36-26-20(23)12-11-18(2)25(26)32/h7,11-12,15,17,19,22H,1,8-10,13-14,16H2,2-6H3/t19?,22-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[8-chloro-7-methyl-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-[8-chloro-7-methyl-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 653.17 g/mol, XLogP of 7.91, 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-[8-chloro-7-methyl-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 59154114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).