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

C17H19ClF3N5O4S — CID 59615472

IUPAC2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C(F)(F)F)c(C(=O)O)s3)C[C@@H]2OC)nc1Cl
InChIInChI=1S/C17H19ClF3N5O4S/c1-3-7-12(18)25-13(22-7)14(27)23-8-4-5-26(6-9(8)30-2)16-24-11(17(19,20)21)10(31-16)15(28)29/h8-9H,3-6H2,1-2H3,(H,22,25)(H,23,27)(H,28,29)/t8-,9+/m1/s1
InChIKeyUMQDAEJYMMEJJY-BDAKNGLRSA-N
MW481.88 g/mol
LogP2.82
Rot. Bonds6

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

2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 59615472) has the molecular formula C17H19ClF3N5O4S and a molecular weight of 481.88 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID59615472
Molecular FormulaC17H19ClF3N5O4S
Molecular Weight481.88 g/mol
Exact Mass481.08
IUPAC Name2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C(F)(F)F)c(C(=O)O)s3)C[C@@H]2OC)nc1Cl
InChIInChI=1S/C17H19ClF3N5O4S/c1-3-7-12(18)25-13(22-7)14(27)23-8-4-5-26(6-9(8)30-2)16-24-11(17(19,20)21)10(31-16)15(28)29/h8-9H,3-6H2,1-2H3,(H,22,25)(H,23,27)(H,28,29)/t8-,9+/m1/s1
InChIKeyUMQDAEJYMMEJJY-BDAKNGLRSA-N
XLogP2.82
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.88
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 59615472) is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C(F)(F)F)c(C(=O)O)s3)C[C@@H]2OC)nc1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is UMQDAEJYMMEJJY-BDAKNGLRSA-N. The full InChI is InChI=1S/C17H19ClF3N5O4S/c1-3-7-12(18)25-13(22-7)14(27)23-8-4-5-26(6-9(8)30-2)16-24-11(17(19,20)21)10(31-16)15(28)29/h8-9H,3-6H2,1-2H3,(H,22,25)(H,23,27)(H,28,29)/t8-,9+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 481.88 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59615472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).