(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

C27H31F3N4O2S — CID 59154141

IUPAC(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
InChIInChI=1S/C27H31F3N4O2S/c1-5-6-7-8-11-34(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/h5,9-10,13,15,18,21,31H,1,6-8,11-12,14H2,2-4H3/t18?,21-/m0/s1
InChIKeyIVKAOPOVJXSGRO-ZYZRXSCRSA-N
MW532.63 g/mol
LogP5.92
Rot. Bonds9

About (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

(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 59154141) has the molecular formula C27H31F3N4O2S and a molecular weight of 532.63 g/mol. Its IUPAC name is (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 Name(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 CID59154141
Molecular FormulaC27H31F3N4O2S
Molecular Weight532.63 g/mol
Exact Mass532.21
IUPAC Name(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
InChIInChI=1S/C27H31F3N4O2S/c1-5-6-7-8-11-34(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/h5,9-10,13,15,18,21,31H,1,6-8,11-12,14H2,2-4H3/t18?,21-/m0/s1
InChIKeyIVKAOPOVJXSGRO-ZYZRXSCRSA-N
XLogP5.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 55.92
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'}

Analyze (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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Frequently Asked Questions

What is the IUPAC name of (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 (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) is (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 (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 (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.
What is the InChIKey of (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 IVKAOPOVJXSGRO-ZYZRXSCRSA-N. The full InChI is InChI=1S/C27H31F3N4O2S/c1-5-6-7-8-11-34(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/h5,9-10,13,15,18,21,31H,1,6-8,11-12,14H2,2-4H3/t18?,21-/m0/s1.
What are the key properties of (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?
(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 532.63 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 59154141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).