tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate

C28H33F6N5O4S — CID 87446339

IUPACtert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3cc(C(F)(F)F)nc4ccc(OC(F)(F)F)cc34)CC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C28H33F6N5O4S/c1-26(2,3)43-25(41)39-15-17(12-22(39)24(40)38-10-11-44-16-38)36-6-8-37(9-7-36)21-14-23(27(29,30)31)35-20-5-4-18(13-19(20)21)42-28(32,33)34/h4-5,13-14,17,22H,6-12,15-16H2,1-3H3/t17-,22-/m0/s1
InChIKeyURZMRXASRAYNEX-JTSKRJEESA-N
MW649.66 g/mol
LogP5.19
Rot. Bonds4

About tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 87446339) has the molecular formula C28H33F6N5O4S and a molecular weight of 649.66 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate
PubChem CID87446339
Molecular FormulaC28H33F6N5O4S
Molecular Weight649.66 g/mol
Exact Mass649.22
IUPAC Nametert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3cc(C(F)(F)F)nc4ccc(OC(F)(F)F)cc34)CC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C28H33F6N5O4S/c1-26(2,3)43-25(41)39-15-17(12-22(39)24(40)38-10-11-44-16-38)36-6-8-37(9-7-36)21-14-23(27(29,30)31)35-20-5-4-18(13-19(20)21)42-28(32,33)34/h4-5,13-14,17,22H,6-12,15-16H2,1-3H3/t17-,22-/m0/s1
InChIKeyURZMRXASRAYNEX-JTSKRJEESA-N
XLogP5.19
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.66
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 66996784
tert-butyl (2S,4S)-4-[4-(5-cyano-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67508004
tert-butyl (2S,4S)-4-[4-(5-carbamoyl-2-pyridinyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506803
tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507542
tert-butyl (2S,4S)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507128
tert-butyl (2S,4S)-4-[4-(3,4-dichlorophenyl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507297
[(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 87425807
ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 67506437
tert-butyl (2S,4S)-4-(3,4-dihydro-2H-quinolin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506946
tert-butyl 4-anilino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22029162
benzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22028389
tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507056

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate (CID 87446339) is tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3cc(C(F)(F)F)nc4ccc(OC(F)(F)F)cc34)CC2)C[C@H]1C(=O)N1CCSC1.
What is the InChIKey of tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is URZMRXASRAYNEX-JTSKRJEESA-N. The full InChI is InChI=1S/C28H33F6N5O4S/c1-26(2,3)43-25(41)39-15-17(12-22(39)24(40)38-10-11-44-16-38)36-6-8-37(9-7-36)21-14-23(27(29,30)31)35-20-5-4-18(13-19(20)21)42-28(32,33)34/h4-5,13-14,17,22H,6-12,15-16H2,1-3H3/t17-,22-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 649.66 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87446339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).