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

C18H22F3N5O4S — CID 59615420

IUPAC2-[(3S,4R)-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@@H]2OC)nc1C(F)(F)F
InChIInChI=1S/C18H22F3N5O4S/c1-4-9-13(18(19,20)21)25-14(23-9)15(27)24-10-5-6-26(7-11(10)30-3)17-22-8(2)12(31-17)16(28)29/h10-11H,4-7H2,1-3H3,(H,23,25)(H,24,27)(H,28,29)/t10-,11+/m1/s1
InChIKeyMGUUYEIZBXYCRW-MNOVXSKESA-N
MW461.47 g/mol
LogP2.48
Rot. Bonds6

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

2-[(3S,4R)-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 59615420) has the molecular formula C18H22F3N5O4S and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID59615420
Molecular FormulaC18H22F3N5O4S
Molecular Weight461.47 g/mol
Exact Mass461.13
IUPAC Name2-[(3S,4R)-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@@H]2OC)nc1C(F)(F)F
InChIInChI=1S/C18H22F3N5O4S/c1-4-9-13(18(19,20)21)25-14(23-9)15(27)24-10-5-6-26(7-11(10)30-3)17-22-8(2)12(31-17)16(28)29/h10-11H,4-7H2,1-3H3,(H,23,25)(H,24,27)(H,28,29)/t10-,11+/m1/s1
InChIKeyMGUUYEIZBXYCRW-MNOVXSKESA-N
XLogP2.48
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 59615420) is 2-[(3S,4R)-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@@H]2OC)nc1C(F)(F)F.
What is the InChIKey of 2-[(3S,4R)-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MGUUYEIZBXYCRW-MNOVXSKESA-N. The full InChI is InChI=1S/C18H22F3N5O4S/c1-4-9-13(18(19,20)21)25-14(23-9)15(27)24-10-5-6-26(7-11(10)30-3)17-22-8(2)12(31-17)16(28)29/h10-11H,4-7H2,1-3H3,(H,23,25)(H,24,27)(H,28,29)/t10-,11+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 461.47 g/mol, XLogP of 2.48, 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-[[5-ethyl-4-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59615420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).