3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C30H32F3N5O5S — CID 10054784

IUPAC3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cnc(C(F)(F)F)[nH]c2=O)CSC1(C)C
InChIInChI=1S/C30H32F3N5O5S/c1-17-9-7-8-12-19(17)14-34-26(42)23-29(2,3)44-16-38(23)27(43)22(39)21(13-18-10-5-4-6-11-18)36-24(40)20-15-35-28(30(31,32)33)37-25(20)41/h4-12,15,21-23,39H,13-14,16H2,1-3H3,(H,34,42)(H,36,40)(H,35,37,41)
InChIKeyHWVSDAVXELVUDD-UHFFFAOYSA-N
MW631.68 g/mol
LogP2.80
Rot. Bonds9

About 3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 10054784) has the molecular formula C30H32F3N5O5S and a molecular weight of 631.68 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID10054784
Molecular FormulaC30H32F3N5O5S
Molecular Weight631.68 g/mol
Exact Mass631.21
IUPAC Name3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cnc(C(F)(F)F)[nH]c2=O)CSC1(C)C
InChIInChI=1S/C30H32F3N5O5S/c1-17-9-7-8-12-19(17)14-34-26(42)23-29(2,3)44-16-38(23)27(43)22(39)21(13-18-10-5-4-6-11-18)36-24(40)20-15-35-28(30(31,32)33)37-25(20)41/h4-12,15,21-23,39H,13-14,16H2,1-3H3,(H,34,42)(H,36,40)(H,35,37,41)
InChIKeyHWVSDAVXELVUDD-UHFFFAOYSA-N
XLogP2.80
TPSA144.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.68
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide 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 3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 10054784) is 3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cnc(C(F)(F)F)[nH]c2=O)CSC1(C)C.
What is the InChIKey of 3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is HWVSDAVXELVUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O5S/c1-17-9-7-8-12-19(17)14-34-26(42)23-29(2,3)44-16-38(23)27(43)22(39)21(13-18-10-5-4-6-11-18)36-24(40)20-15-35-28(30(31,32)33)37-25(20)41/h4-12,15,21-23,39H,13-14,16H2,1-3H3,(H,34,42)(H,36,40)(H,35,37,41).
What are the key properties of 3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 631.68 g/mol, XLogP of 2.80, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[[6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carbonyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 10054784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).