(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

C31H33F3N6O3S — CID 59154096

IUPAC(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
SMILESC=CCCCCN(C)C(=O)[C@@H]1CC(Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)n1ccnc1
InChIInChI=1S/C31H33F3N6O3S/c1-5-6-7-8-12-38(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/h5,9-11,13,15,17-18,21,24H,1,6-8,12,14,16H2,2-4H3/t21?,24-/m0/s1
InChIKeyRSLOLUOHTZCUDM-FHZUCYEKSA-N
MW626.71 g/mol
LogP6.50
Rot. Bonds9

About (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-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 59154096) has the molecular formula C31H33F3N6O3S and a molecular weight of 626.71 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-1-(imidazole-1-carbonyl)-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-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID59154096
Molecular FormulaC31H33F3N6O3S
Molecular Weight626.71 g/mol
Exact Mass626.23
IUPAC Name(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
SMILESC=CCCCCN(C)C(=O)[C@@H]1CC(Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)n1ccnc1
InChIInChI=1S/C31H33F3N6O3S/c1-5-6-7-8-12-38(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/h5,9-11,13,15,17-18,21,24H,1,6-8,12,14,16H2,2-4H3/t21?,24-/m0/s1
InChIKeyRSLOLUOHTZCUDM-FHZUCYEKSA-N
XLogP6.50
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[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?
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-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide (CID 59154096) is (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.
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-1-(imidazole-1-carbonyl)-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-1-(imidazole-1-carbonyl)-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)CN1C(=O)n1ccnc1.
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-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is RSLOLUOHTZCUDM-FHZUCYEKSA-N. The full InChI is InChI=1S/C31H33F3N6O3S/c1-5-6-7-8-12-38(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/h5,9-11,13,15,17-18,21,24H,1,6-8,12,14,16H2,2-4H3/t21?,24-/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-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-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 626.71 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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-1-(imidazole-1-carbonyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59154096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).