[(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate

C19H21F3N2O2S — CID 96524534

IUPAC[(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ncsc1C(=O)OC[C@@H]1CCCN(C)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3N2O2S/c1-12-17(27-11-23-12)18(25)26-10-14-4-3-9-24(2)16(14)13-5-7-15(8-6-13)19(20,21)22/h5-8,11,14,16H,3-4,9-10H2,1-2H3/t14-,16?/m0/s1
InChIKeyIOQIRLHHICHWAN-LBAUFKAWSA-N
MW398.45 g/mol
LogP4.71
Rot. Bonds4

About [(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate

[(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 96524534) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is [(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate
PubChem CID96524534
Molecular FormulaC19H21F3N2O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name[(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ncsc1C(=O)OC[C@@H]1CCCN(C)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3N2O2S/c1-12-17(27-11-23-12)18(25)26-10-14-4-3-9-24(2)16(14)13-5-7-15(8-6-13)19(20,21)22/h5-8,11,14,16H,3-4,9-10H2,1-2H3/t14-,16?/m0/s1
InChIKeyIOQIRLHHICHWAN-LBAUFKAWSA-N
XLogP4.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate
CID 71869335
4-Methylthiazole-5-carboxylic acid 3,3-difluoro-3-phenylpropyl ester
CID 132538456
Ethyl 4-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 17951784
Ethyl 4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 17951840
Ethyl 4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 17951859
6,6-Difluoro-5-methyl-5-hexenyl 4-methyl-2-phenylthiazole-5-carboxylate
CID 23020188
4-Isopropyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid ethyl ester
CID 58765824
Ethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 58934105
Ethyl 4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 58934107
Ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 58934113
2-(4-Trifluoromethyl-phenyl)-4-(4-trifluoromethyl-piperidin-1-ylmethyl)-thiazole-5-carboxylic acid ethyl ester
CID 59556356
Ethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 59556375

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate (CID 96524534) is [(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate is Cc1ncsc1C(=O)OC[C@@H]1CCCN(C)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IOQIRLHHICHWAN-LBAUFKAWSA-N. The full InChI is InChI=1S/C19H21F3N2O2S/c1-12-17(27-11-23-12)18(25)26-10-14-4-3-9-24(2)16(14)13-5-7-15(8-6-13)19(20,21)22/h5-8,11,14,16H,3-4,9-10H2,1-2H3/t14-,16?/m0/s1.
What are the key properties of [(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate?
[(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 398.45 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 96524534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).