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

C26H28F3N3O5S — CID 90825520

IUPACtert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
SMILESCc1ccc2c(OC3C[C@H](C)N(C(=O)OC(C)(C)C)C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C.O=C=O
InChIInChI=1S/C25H28F3N3O3S.CO2/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;2-1-3/h7-8,10,12,14,16H,9,11H2,1-6H3;/t14-,16?;/m0./s1
InChIKeySQTGJEGYPUIVBH-HBYWCBEISA-N
MW551.59 g/mol
LogP6.19
Rot. Bonds3

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

tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide (PubChem CID 90825520) has the molecular formula C26H28F3N3O5S and a molecular weight of 551.59 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide.

Molecular Properties

Compound Nametert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
PubChem CID90825520
Molecular FormulaC26H28F3N3O5S
Molecular Weight551.59 g/mol
Exact Mass551.17
IUPAC Nametert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
SMILESCc1ccc2c(OC3C[C@H](C)N(C(=O)OC(C)(C)C)C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C.O=C=O
InChIInChI=1S/C25H28F3N3O3S.CO2/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;2-1-3/h7-8,10,12,14,16H,9,11H2,1-6H3;/t14-,16?;/m0./s1
InChIKeySQTGJEGYPUIVBH-HBYWCBEISA-N
XLogP6.19
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide?
The IUPAC name of tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide (CID 90825520) is tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide.
What is the SMILES notation for tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide?
The canonical SMILES for tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide is Cc1ccc2c(OC3C[C@H](C)N(C(=O)OC(C)(C)C)C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C.O=C=O.
What is the InChIKey of tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide?
The InChIKey is SQTGJEGYPUIVBH-HBYWCBEISA-N. The full InChI is InChI=1S/C25H28F3N3O3S.CO2/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;2-1-3/h7-8,10,12,14,16H,9,11H2,1-6H3;/t14-,16?;/m0./s1.
What are the key properties of tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide?
tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide has a molecular weight of 551.59 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide is sourced from PubChem (CID 90825520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).