2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

C17H19F3N4O4S — CID 159360582

IUPAC2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)C1=NC(C(F)(F)F)=C(C)C1
InChIInChI=1S/C17H19F3N4O4S/c1-8-5-10(22-13(8)17(18,19)20)14(25)23-9-3-4-24(7-11(9)28-2)16-21-6-12(29-16)15(26)27/h6,9,11H,3-5,7H2,1-2H3,(H,23,25)(H,26,27)/t9-,11+/m1/s1
InChIKeyLIMGVMZQPYQYOA-KOLCDFICSA-N
MW432.42 g/mol
LogP2.23
Rot. Bonds5

About 2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 159360582) has the molecular formula C17H19F3N4O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is 2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID159360582
Molecular FormulaC17H19F3N4O4S
Molecular Weight432.42 g/mol
Exact Mass432.11
IUPAC Name2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)C1=NC(C(F)(F)F)=C(C)C1
InChIInChI=1S/C17H19F3N4O4S/c1-8-5-10(22-13(8)17(18,19)20)14(25)23-9-3-4-24(7-11(9)28-2)16-21-6-12(29-16)15(26)27/h6,9,11H,3-5,7H2,1-2H3,(H,23,25)(H,26,27)/t9-,11+/m1/s1
InChIKeyLIMGVMZQPYQYOA-KOLCDFICSA-N
XLogP2.23
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 159360582) is 2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)C1=NC(C(F)(F)F)=C(C)C1.
What is the InChIKey of 2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is LIMGVMZQPYQYOA-KOLCDFICSA-N. The full InChI is InChI=1S/C17H19F3N4O4S/c1-8-5-10(22-13(8)17(18,19)20)14(25)23-9-3-4-24(7-11(9)28-2)16-21-6-12(29-16)15(26)27/h6,9,11H,3-5,7H2,1-2H3,(H,23,25)(H,26,27)/t9-,11+/m1/s1.
What are the key properties of 2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 432.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 159360582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).