tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate

C25H28F3N3O3S — CID 59154124

IUPACtert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
SMILESCc1ccc2c(OC3C[C@@H](C)N(C(=O)OC(C)(C)C)C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C
InChIInChI=1S/C25H28F3N3O3S/c1-13-7-8-17-19(33-16-9-14(2)31(11-16)23(32)34-24(4,5)6)10-18(29-21(17)15(13)3)22-30-20(12-35-22)25(26,27)28/h7-8,10,12,14,16H,9,11H2,1-6H3/t14-,16?/m1/s1
InChIKeyGZLNMHDPASJGHI-IURRXHLWSA-N
MW507.58 g/mol
LogP6.77
Rot. Bonds3

About tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate

tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 59154124) has the molecular formula C25H28F3N3O3S and a molecular weight of 507.58 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-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
PubChem CID59154124
Molecular FormulaC25H28F3N3O3S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC Nametert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
SMILESCc1ccc2c(OC3C[C@@H](C)N(C(=O)OC(C)(C)C)C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C
InChIInChI=1S/C25H28F3N3O3S/c1-13-7-8-17-19(33-16-9-14(2)31(11-16)23(32)34-24(4,5)6)10-18(29-21(17)15(13)3)22-30-20(12-35-22)25(26,27)28/h7-8,10,12,14,16H,9,11H2,1-6H3/t14-,16?/m1/s1
InChIKeyGZLNMHDPASJGHI-IURRXHLWSA-N
XLogP6.77
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methylpyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate.
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-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate is Cc1ccc2c(OC3C[C@@H](C)N(C(=O)OC(C)(C)C)C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C.
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-methylpyrrolidine-1-carboxylate?
The InChIKey is GZLNMHDPASJGHI-IURRXHLWSA-N. The full InChI is InChI=1S/C25H28F3N3O3S/c1-13-7-8-17-19(33-16-9-14(2)31(11-16)23(32)34-24(4,5)6)10-18(29-21(17)15(13)3)22-30-20(12-35-22)25(26,27)28/h7-8,10,12,14,16H,9,11H2,1-6H3/t14-,16?/m1/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-methylpyrrolidine-1-carboxylate?
tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 507.58 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59154124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).