2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid

C17H22F5N3O3S — CID 156774355

IUPAC2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@@H](CN3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C17H22F5N3O3S/c18-15(19)28-9-12-5-10(7-24-3-1-11(2-4-24)17(20,21)22)8-25(12)16-23-6-13(29-16)14(26)27/h6,10-12,15H,1-5,7-9H2,(H,26,27)/t10-,12+/m1/s1
InChIKeyQMPZEYBLCMPANE-PWSUYJOCSA-N
MW443.44 g/mol
LogP3.55
Rot. Bonds7

About 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 156774355) has the molecular formula C17H22F5N3O3S and a molecular weight of 443.44 g/mol. Its IUPAC name is 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID156774355
Molecular FormulaC17H22F5N3O3S
Molecular Weight443.44 g/mol
Exact Mass443.13
IUPAC Name2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@@H](CN3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C17H22F5N3O3S/c18-15(19)28-9-12-5-10(7-24-3-1-11(2-4-24)17(20,21)22)8-25(12)16-23-6-13(29-16)14(26)27/h6,10-12,15H,1-5,7-9H2,(H,26,27)/t10-,12+/m1/s1
InChIKeyQMPZEYBLCMPANE-PWSUYJOCSA-N
XLogP3.55
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 156774355) is 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2C[C@@H](CN3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1.
What is the InChIKey of 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QMPZEYBLCMPANE-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H22F5N3O3S/c18-15(19)28-9-12-5-10(7-24-3-1-11(2-4-24)17(20,21)22)8-25(12)16-23-6-13(29-16)14(26)27/h6,10-12,15H,1-5,7-9H2,(H,26,27)/t10-,12+/m1/s1.
What are the key properties of 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 443.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 156774355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).