[(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride

C23H31Cl3F3N5O2S — CID 140553258

IUPAC[(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
SMILESCOc1cccc2c(C(F)(F)F)cc(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)nc12.Cl.Cl.Cl
InChIInChI=1S/C23H28F3N5O2S.3ClH/c1-33-19-4-2-3-16-17(23(24,25)26)12-20(28-21(16)19)30-7-5-29(6-8-30)15-11-18(27-13-15)22(32)31-9-10-34-14-31;;;/h2-4,12,15,18,27H,5-11,13-14H2,1H3;3*1H/t15-,18-;;;/m0.../s1
InChIKeyLDQAZNOHGWOWQK-VLDQLBEPSA-N
MW604.95 g/mol
LogP3.91
Rot. Bonds4

About [(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride

[(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride (PubChem CID 140553258) has the molecular formula C23H31Cl3F3N5O2S and a molecular weight of 604.95 g/mol. Its IUPAC name is [(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride.

Molecular Properties

Compound Name[(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
PubChem CID140553258
Molecular FormulaC23H31Cl3F3N5O2S
Molecular Weight604.95 g/mol
Exact Mass603.12
IUPAC Name[(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
SMILESCOc1cccc2c(C(F)(F)F)cc(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)nc12.Cl.Cl.Cl
InChIInChI=1S/C23H28F3N5O2S.3ClH/c1-33-19-4-2-3-16-17(23(24,25)26)12-20(28-21(16)19)30-7-5-29(6-8-30)15-11-18(27-13-15)22(32)31-9-10-34-14-31;;;/h2-4,12,15,18,27H,5-11,13-14H2,1H3;3*1H/t15-,18-;;;/m0.../s1
InChIKeyLDQAZNOHGWOWQK-VLDQLBEPSA-N
XLogP3.91
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.95
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride?
The IUPAC name of [(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) is [(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride.
What is the SMILES notation for [(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride?
The canonical SMILES for [(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride is COc1cccc2c(C(F)(F)F)cc(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)nc12.Cl.Cl.Cl.
What is the InChIKey of [(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride?
The InChIKey is LDQAZNOHGWOWQK-VLDQLBEPSA-N. The full InChI is InChI=1S/C23H28F3N5O2S.3ClH/c1-33-19-4-2-3-16-17(23(24,25)26)12-20(28-21(16)19)30-7-5-29(6-8-30)15-11-18(27-13-15)22(32)31-9-10-34-14-31;;;/h2-4,12,15,18,27H,5-11,13-14H2,1H3;3*1H/t15-,18-;;;/m0.../s1.
What are the key properties of [(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride?
[(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride has a molecular weight of 604.95 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride is sourced from PubChem (CID 140553258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).