[(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

C22H27F3N6OS — CID 71460143

IUPAC[(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIInChI=1S/C22H27F3N6OS/c23-22(24,25)19-13-20(31(27-19)16-4-2-1-3-5-16)29-8-6-28(7-9-29)17-12-18(26-14-17)21(32)30-10-11-33-15-30/h1-5,13,17-18,26H,6-12,14-15H2/t17-,18-/m0/s1
InChIKeyMKTWYHLBVMOVKA-ROUUACIJSA-N
MW480.56 g/mol
LogP2.28
Rot. Bonds4

About [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

[(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 71460143) has the molecular formula C22H27F3N6OS and a molecular weight of 480.56 g/mol. Its IUPAC name is [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID71460143
Molecular FormulaC22H27F3N6OS
Molecular Weight480.56 g/mol
Exact Mass480.19
IUPAC Name[(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIInChI=1S/C22H27F3N6OS/c23-22(24,25)19-13-20(31(27-19)16-4-2-1-3-5-16)29-8-6-28(7-9-29)17-12-18(26-14-17)21(32)30-10-11-33-15-30/h1-5,13,17-18,26H,6-12,14-15H2/t17-,18-/m0/s1
InChIKeyMKTWYHLBVMOVKA-ROUUACIJSA-N
XLogP2.28
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 71460143) is [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is O=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is MKTWYHLBVMOVKA-ROUUACIJSA-N. The full InChI is InChI=1S/C22H27F3N6OS/c23-22(24,25)19-13-20(31(27-19)16-4-2-1-3-5-16)29-8-6-28(7-9-29)17-12-18(26-14-17)21(32)30-10-11-33-15-30/h1-5,13,17-18,26H,6-12,14-15H2/t17-,18-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 480.56 g/mol, XLogP of 2.28, 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-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 71460143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).