methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate

C18H23F5N2O4S — CID 156774366

IUPACmethyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@@H](OC3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C18H23F5N2O4S/c1-27-15(26)14-7-24-17(30-14)25-8-13(6-11(25)9-28-16(19)20)29-12-4-2-10(3-5-12)18(21,22)23/h7,10-13,16H,2-6,8-9H2,1H3/t10?,11-,12?,13-/m0/s1
InChIKeyFJGDZHVTLHBROQ-MVKMKZAISA-N
MW458.45 g/mol
LogP4.25
Rot. Bonds7

About methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 156774366) has the molecular formula C18H23F5N2O4S and a molecular weight of 458.45 g/mol. Its IUPAC name is methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID156774366
Molecular FormulaC18H23F5N2O4S
Molecular Weight458.45 g/mol
Exact Mass458.13
IUPAC Namemethyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@@H](OC3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C18H23F5N2O4S/c1-27-15(26)14-7-24-17(30-14)25-8-13(6-11(25)9-28-16(19)20)29-12-4-2-10(3-5-12)18(21,22)23/h7,10-13,16H,2-6,8-9H2,1H3/t10?,11-,12?,13-/m0/s1
InChIKeyFJGDZHVTLHBROQ-MVKMKZAISA-N
XLogP4.25
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774304
ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774310
ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774349
2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774355
methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774374
methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774383
Methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774409
Methyl 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774436
methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774460
methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774464
methyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774475
methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 175151331

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (CID 156774366) is methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2C[C@@H](OC3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1.
What is the InChIKey of methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is FJGDZHVTLHBROQ-MVKMKZAISA-N. The full InChI is InChI=1S/C18H23F5N2O4S/c1-27-15(26)14-7-24-17(30-14)25-8-13(6-11(25)9-28-16(19)20)29-12-4-2-10(3-5-12)18(21,22)23/h7,10-13,16H,2-6,8-9H2,1H3/t10?,11-,12?,13-/m0/s1.
What are the key properties of methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 458.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 156774366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).