tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate

C23H23F3N4O4S — CID 57117364

IUPACtert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C23H23F3N4O4S/c1-22(2,3)34-21(33)30-10-5-8-14(30)17-15(19(32)29-20-27-9-11-35-20)18(31)12-6-4-7-13(16(12)28-17)23(24,25)26/h4,6-7,9,11,14H,5,8,10H2,1-3H3,(H,28,31)(H,27,29,32)/t14-/m0/s1
InChIKeyPGDPTLAFYVIPBM-AWEZNQCLSA-N
MW508.52 g/mol
LogP5.33
Rot. Bonds3

About tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 57117364) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate
PubChem CID57117364
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC Nametert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C23H23F3N4O4S/c1-22(2,3)34-21(33)30-10-5-8-14(30)17-15(19(32)29-20-27-9-11-35-20)18(31)12-6-4-7-13(16(12)28-17)23(24,25)26/h4,6-7,9,11,14H,5,8,10H2,1-3H3,(H,28,31)(H,27,29,32)/t14-/m0/s1
InChIKeyPGDPTLAFYVIPBM-AWEZNQCLSA-N
XLogP5.33
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl (E)-3-phenylprop-2-enoate
CID 14140563
2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-(1,3-thiazol-2-yl)acetamide
CID 31700678
(2R)-1-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-N-(1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 169002572
tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 55670608
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
tert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate
CID 170017706
tert-butyl (2S)-2-[6-chloro-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylate
CID 164913222
N-(1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4883035
6-(1-propan-2-ylpyrrolidin-2-yl)-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 110253678
1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55597555
tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71725570
1-[(E)-3-naphthalen-1-ylprop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 134037190

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate (CID 57117364) is tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1.
What is the InChIKey of tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is PGDPTLAFYVIPBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c1-22(2,3)34-21(33)30-10-5-8-14(30)17-15(19(32)29-20-27-9-11-35-20)18(31)12-6-4-7-13(16(12)28-17)23(24,25)26/h4,6-7,9,11,14H,5,8,10H2,1-3H3,(H,28,31)(H,27,29,32)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 508.52 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57117364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).