butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate

C20H27F3N2O3S — CID 5154107

IUPACbutyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CC(C)C)N1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H27F3N2O3S/c1-4-5-9-28-18(26)16-12-29-17(10-13(2)3)25(16)19(27)24-15-8-6-7-14(11-15)20(21,22)23/h6-8,11,13,16-17H,4-5,9-10,12H2,1-3H3,(H,24,27)
InChIKeyXAVVWAQRIYMBIT-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.37
Rot. Bonds7

About butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate

butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 5154107) has the molecular formula C20H27F3N2O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
PubChem CID5154107
Molecular FormulaC20H27F3N2O3S
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC Namebutyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CC(C)C)N1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H27F3N2O3S/c1-4-5-9-28-18(26)16-12-29-17(10-13(2)3)25(16)19(27)24-15-8-6-7-14(11-15)20(21,22)23/h6-8,11,13,16-17H,4-5,9-10,12H2,1-3H3,(H,24,27)
InChIKeyXAVVWAQRIYMBIT-UHFFFAOYSA-N
XLogP5.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 7301832
propyl 3-[(2-bromophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745590
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
3-(2-fluorobenzoyl)-2-(2-methylpropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 42745406
3-[bis(2-methylpropyl)amino]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 23140227
methyl (4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 110191701
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
4-butyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185768
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567
ethyl 2-[[3-(trifluoromethyl)phenyl]carbamoyl]diazinane-1-carboxylate
CID 12721841

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate (CID 5154107) is butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(CC(C)C)N1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is XAVVWAQRIYMBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O3S/c1-4-5-9-28-18(26)16-12-29-17(10-13(2)3)25(16)19(27)24-15-8-6-7-14(11-15)20(21,22)23/h6-8,11,13,16-17H,4-5,9-10,12H2,1-3H3,(H,24,27).
What are the key properties of butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate?
butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 432.51 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 5154107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).