(2S)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide

C26H28ClF3N4O2S — CID 59154146

IUPAC(2S)-4-[8-chloro-7-methyl-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(Cl)c(C)ccc23)CN1
InChIInChI=1S/C26H28ClF3N4O2S/c1-4-5-6-7-10-34(3)25(35)19-11-16(13-31-19)36-20-12-18(24-33-21(14-37-24)26(28,29)30)32-23-17(20)9-8-15(2)22(23)27/h4,8-9,12,14,16,19,31H,1,5-7,10-11,13H2,2-3H3/t16?,19-/m0/s1
InChIKeySWVKFGFLIATSOZ-CVMIBEPCSA-N
MW553.05 g/mol
LogP6.26
Rot. Bonds9

About (2S)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide

(2S)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide (PubChem CID 59154146) has the molecular formula C26H28ClF3N4O2S and a molecular weight of 553.05 g/mol. Its IUPAC name is (2S)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide
PubChem CID59154146
Molecular FormulaC26H28ClF3N4O2S
Molecular Weight553.05 g/mol
Exact Mass552.16
IUPAC Name(2S)-4-[8-chloro-7-methyl-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(Cl)c(C)ccc23)CN1
InChIInChI=1S/C26H28ClF3N4O2S/c1-4-5-6-7-10-34(3)25(35)19-11-16(13-31-19)36-20-12-18(24-33-21(14-37-24)26(28,29)30)32-23-17(20)9-8-15(2)22(23)27/h4,8-9,12,14,16,19,31H,1,5-7,10-11,13H2,2-3H3/t16?,19-/m0/s1
InChIKeySWVKFGFLIATSOZ-CVMIBEPCSA-N
XLogP6.26
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide (CID 59154146) is (2S)-4-[8-chloro-7-methyl-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 (2S)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4-[8-chloro-7-methyl-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(Cl)c(C)ccc23)CN1.
What is the InChIKey of (2S)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide?
The InChIKey is SWVKFGFLIATSOZ-CVMIBEPCSA-N. The full InChI is InChI=1S/C26H28ClF3N4O2S/c1-4-5-6-7-10-34(3)25(35)19-11-16(13-31-19)36-20-12-18(24-33-21(14-37-24)26(28,29)30)32-23-17(20)9-8-15(2)22(23)27/h4,8-9,12,14,16,19,31H,1,5-7,10-11,13H2,2-3H3/t16?,19-/m0/s1.
What are the key properties of (2S)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide?
(2S)-4-[8-chloro-7-methyl-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 553.05 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[8-chloro-7-methyl-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 59154146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).