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

C19H24F3N5O4S — CID 59615402

IUPAC2-[(3S,4R)-3-ethoxy-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCO[C@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1nc(C(F)(F)F)c(CC)[nH]1
InChIInChI=1S/C19H24F3N5O4S/c1-4-10-14(19(20,21)22)26-15(24-10)16(28)25-11-6-7-27(8-12(11)31-5-2)18-23-9(3)13(32-18)17(29)30/h11-12H,4-8H2,1-3H3,(H,24,26)(H,25,28)(H,29,30)/t11-,12+/m1/s1
InChIKeyJVGIOCSNFAWBFD-NEPJUHHUSA-N
MW475.49 g/mol
LogP2.87
Rot. Bonds7

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

2-[(3S,4R)-3-ethoxy-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 59615402) has the molecular formula C19H24F3N5O4S and a molecular weight of 475.49 g/mol. Its IUPAC name is 2-[(3S,4R)-3-ethoxy-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-ethoxy-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID59615402
Molecular FormulaC19H24F3N5O4S
Molecular Weight475.49 g/mol
Exact Mass475.15
IUPAC Name2-[(3S,4R)-3-ethoxy-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCO[C@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1nc(C(F)(F)F)c(CC)[nH]1
InChIInChI=1S/C19H24F3N5O4S/c1-4-10-14(19(20,21)22)26-15(24-10)16(28)25-11-6-7-27(8-12(11)31-5-2)18-23-9(3)13(32-18)17(29)30/h11-12H,4-8H2,1-3H3,(H,24,26)(H,25,28)(H,29,30)/t11-,12+/m1/s1
InChIKeyJVGIOCSNFAWBFD-NEPJUHHUSA-N
XLogP2.87
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-ethoxy-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-3-ethoxy-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 59615402) is 2-[(3S,4R)-3-ethoxy-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-3-ethoxy-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-3-ethoxy-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCO[C@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1nc(C(F)(F)F)c(CC)[nH]1.
What is the InChIKey of 2-[(3S,4R)-3-ethoxy-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is JVGIOCSNFAWBFD-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H24F3N5O4S/c1-4-10-14(19(20,21)22)26-15(24-10)16(28)25-11-6-7-27(8-12(11)31-5-2)18-23-9(3)13(32-18)17(29)30/h11-12H,4-8H2,1-3H3,(H,24,26)(H,25,28)(H,29,30)/t11-,12+/m1/s1.
What are the key properties of 2-[(3S,4R)-3-ethoxy-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-3-ethoxy-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 475.49 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-ethoxy-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59615402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).