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

C18H24F5N3O3S — CID 175151331

IUPACmethyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@@H](NC3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C18H24F5N3O3S/c1-28-15(27)14-7-24-17(30-14)26-8-12(6-13(26)9-29-16(19)20)25-11-4-2-10(3-5-11)18(21,22)23/h7,10-13,16,25H,2-6,8-9H2,1H3/t10?,11?,12-,13-/m0/s1
InChIKeyOJVQTJXGGXMAIG-TYUFSLCMSA-N
MW457.47 g/mol
LogP3.83
Rot. Bonds7

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

methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 175151331) has the molecular formula C18H24F5N3O3S and a molecular weight of 457.47 g/mol. Its IUPAC name is methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID175151331
Molecular FormulaC18H24F5N3O3S
Molecular Weight457.47 g/mol
Exact Mass457.15
IUPAC Namemethyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@@H](NC3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C18H24F5N3O3S/c1-28-15(27)14-7-24-17(30-14)26-8-12(6-13(26)9-29-16(19)20)25-11-4-2-10(3-5-11)18(21,22)23/h7,10-13,16,25H,2-6,8-9H2,1H3/t10?,11?,12-,13-/m0/s1
InChIKeyOJVQTJXGGXMAIG-TYUFSLCMSA-N
XLogP3.83
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (CID 175151331) is methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2C[C@@H](NC3CCC(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]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is OJVQTJXGGXMAIG-TYUFSLCMSA-N. The full InChI is InChI=1S/C18H24F5N3O3S/c1-28-15(27)14-7-24-17(30-14)26-8-12(6-13(26)9-29-16(19)20)25-11-4-2-10(3-5-11)18(21,22)23/h7,10-13,16,25H,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]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 457.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 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]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 175151331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).