tert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide

C59H70F6N8O6S2 — CID 91082891

IUPACtert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide
SMILESC=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
InChIInChI=1S/C32H39F3N4O4S.C27H31F3N4O2S/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;1-5-6-7-8-11-34(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;5,9-10,13,15,18,21,31H,1,6-8,11-12,14H2,2-4H3/t21?,24-;18?,21-/m10/s1
InChIKeyAHNXVMBVKSWLOL-MNFGZKRSSA-N
MW1165.38 g/mol
LogP13.48
Rot. Bonds18

About tert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide

tert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide (PubChem CID 91082891) has the molecular formula C59H70F6N8O6S2 and a molecular weight of 1165.38 g/mol. Its IUPAC name is tert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Nametert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide
PubChem CID91082891
Molecular FormulaC59H70F6N8O6S2
Molecular Weight1165.38 g/mol
Exact Mass1164.48
IUPAC Nametert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide
SMILESC=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
InChIInChI=1S/C32H39F3N4O4S.C27H31F3N4O2S/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;1-5-6-7-8-11-34(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;5,9-10,13,15,18,21,31H,1,6-8,11-12,14H2,2-4H3/t21?,24-;18?,21-/m10/s1
InChIKeyAHNXVMBVKSWLOL-MNFGZKRSSA-N
XLogP13.48
TPSA152.21 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.38
LogP ≤ 513.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
CID 59154095
(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 59154100
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
tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate
CID 59154122
tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
CID 59154124
(4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59154133
trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 59154137
(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide
CID 59154138
(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
CID 59154141
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate
CID 68039234
(2S,4S)-1-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-N-hex-5-enyl-4-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 68076728
(2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide
CID 68087086

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of tert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide (CID 91082891) is tert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for tert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for tert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide 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.
What is the InChIKey of tert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide?
The InChIKey is AHNXVMBVKSWLOL-MNFGZKRSSA-N. The full InChI is InChI=1S/C32H39F3N4O4S.C27H31F3N4O2S/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;1-5-6-7-8-11-34(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;5,9-10,13,15,18,21,31H,1,6-8,11-12,14H2,2-4H3/t21?,24-;18?,21-/m10/s1.
What are the key properties of tert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide?
tert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide has a molecular weight of 1165.38 g/mol, XLogP of 13.48, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-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-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 91082891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).