[(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride

C23H27Cl2F6N5OS — CID 87425807

IUPAC[(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nc4ccc(C(F)(F)F)cc34)CC2)CN1)N1CCSC1
InChIInChI=1S/C23H25F6N5OS.2ClH/c24-22(25,26)14-1-2-17-16(9-14)19(11-20(31-17)23(27,28)29)33-5-3-32(4-6-33)15-10-18(30-12-15)21(35)34-7-8-36-13-34;;/h1-2,9,11,15,18,30H,3-8,10,12-13H2;2*1H/t15-,18-;;/m0../s1
InChIKeyRNLRGZJAVUPYKI-WQPBPYDNSA-N
MW606.46 g/mol
LogP4.50
Rot. Bonds3

About [(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride

[(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride (PubChem CID 87425807) has the molecular formula C23H27Cl2F6N5OS and a molecular weight of 606.46 g/mol. Its IUPAC name is [(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
PubChem CID87425807
Molecular FormulaC23H27Cl2F6N5OS
Molecular Weight606.46 g/mol
Exact Mass605.12
IUPAC Name[(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nc4ccc(C(F)(F)F)cc34)CC2)CN1)N1CCSC1
InChIInChI=1S/C23H25F6N5OS.2ClH/c24-22(25,26)14-1-2-17-16(9-14)19(11-20(31-17)23(27,28)29)33-5-3-32(4-6-33)15-10-18(30-12-15)21(35)34-7-8-36-13-34;;/h1-2,9,11,15,18,30H,3-8,10,12-13H2;2*1H/t15-,18-;;/m0../s1
InChIKeyRNLRGZJAVUPYKI-WQPBPYDNSA-N
XLogP4.50
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride with MolForge

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Related Compounds

(3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone
CID 68811410
methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride
CID 67508184
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone
CID 68809761
[(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 67506436
[(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
CID 140553258
[(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67506705
5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride
CID 67506869
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
[(2S,4S)-4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
CID 67506395
[(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507386
[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 22028937
4-(4-methylpiperazin-1-yl)-2,6-bis(trifluoromethyl)quinoline
CID 21029579

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride?
The IUPAC name of [(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) is [(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride.
What is the SMILES notation for [(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride?
The canonical SMILES for [(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride is Cl.Cl.O=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nc4ccc(C(F)(F)F)cc34)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride?
The InChIKey is RNLRGZJAVUPYKI-WQPBPYDNSA-N. The full InChI is InChI=1S/C23H25F6N5OS.2ClH/c24-22(25,26)14-1-2-17-16(9-14)19(11-20(31-17)23(27,28)29)33-5-3-32(4-6-33)15-10-18(30-12-15)21(35)34-7-8-36-13-34;;/h1-2,9,11,15,18,30H,3-8,10,12-13H2;2*1H/t15-,18-;;/m0../s1.
What are the key properties of [(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride?
[(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride has a molecular weight of 606.46 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride is sourced from PubChem (CID 87425807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).