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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride

C90H104ClF9N14O9S3 — CID 160621968

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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride

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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 160621968) has the molecular formula C90H104ClF9N14O9S3 and a molecular weight of 1828.55 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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 160621968
• Molecular Formula: C90H104ClF9N14O9S3
• Molecular Weight: 1828.55 g/mol
• Exact Mass: 1826.68
• IUPAC Name: 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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride
• SMILES: C=CCCCCN(C)C(=O)[C@@H]1CC(Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1.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.C=CCCCCN(C)C(=O)[C@@H]1CC(Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)n1ccnc1.Cl
• InChI: InChI=1S/C32H39F3N4O4S.C31H33F3N6O3S.C27H31F3N4O2S.ClH/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;1-5-6-7-8-12-38(4)29(41)24-14-21(16-40(24)30(42)39-13-11-35-18-39)43-25-15-23(28-37-26(17-44-28)31(32,33)34)36-27-20(3)19(2)9-10-22(25)27;1-5-6-7-8-11-34(4)26(35)21-12-18(14-31-21)36-22-13-20(25-33-23(15-37-25)27(28,29)30)32-24-17(3)16(2)9-10-19(22)24;/h8,12-13,16,18,21,24H,1,9-11,14-15,17H2,2-7H3;5,9-11,13,15,17-18,21,24H,1,6-8,12,14,16H2,2-4H3;5,9-10,13,15,18,21,31H,1,6-8,11-12,14H2,2-4H3;1H/t2*21?,24-;18?,21-;/m000./s1
• InChIKey: OAJLYHDEGDBCOE-FSCYBDDXSA-N
• XLogP: 20.40
• TPSA: 245.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.55
LogP ≤ 5	20.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride?

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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride (CID 160621968) 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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride.

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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride?

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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride is C=CCCCCN(C)C(=O)[C@@H]1CC(Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1.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.C=CCCCCN(C)C(=O)[C@@H]1CC(Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)n1ccnc1.Cl.

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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is OAJLYHDEGDBCOE-FSCYBDDXSA-N. The full InChI is InChI=1S/C32H39F3N4O4S.C31H33F3N6O3S.C27H31F3N4O2S.ClH/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;1-5-6-7-8-12-38(4)29(41)24-14-21(16-40(24)30(42)39-13-11-35-18-39)43-25-15-23(28-37-26(17-44-28)31(32,33)34)36-27-20(3)19(2)9-10-22(25)27;1-5-6-7-8-11-34(4)26(35)21-12-18(14-31-21)36-22-13-20(25-33-23(15-37-25)27(28,29)30)32-24-17(3)16(2)9-10-19(22)24;/h8,12-13,16,18,21,24H,1,9-11,14-15,17H2,2-7H3;5,9-11,13,15,17-18,21,24H,1,6-8,12,14,16H2,2-4H3;5,9-10,13,15,18,21,31H,1,6-8,11-12,14H2,2-4H3;1H/t2*21?,24-;18?,21-;/m000./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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride?

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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 1828.55 g/mol, XLogP of 20.40, 27 rotatable bonds, 1 hydrogen bond donors, and 21 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;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide;(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 160621968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).