tert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate

C22H26F3N3O4S — CID 141097685

IUPACtert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate
SMILESCC1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CN1Cc1ccncc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F3N3O4S/c1-15-12-28(17-5-7-18(8-6-17)33(30,31)22(23,24)25)14-27(15)13-16-9-10-26-11-19(16)20(29)32-21(2,3)4/h5-11,15H,12-14H2,1-4H3
InChIKeyTVSLCYIYQNOWCT-UHFFFAOYSA-N
MW485.53 g/mol
LogP4.00
Rot. Bonds5

About tert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate

tert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 141097685) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is tert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate
PubChem CID141097685
Molecular FormulaC22H26F3N3O4S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC Nametert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate
SMILESCC1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CN1Cc1ccncc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F3N3O4S/c1-15-12-28(17-5-7-18(8-6-17)33(30,31)22(23,24)25)14-27(15)13-16-9-10-26-11-19(16)20(29)32-21(2,3)4/h5-11,15H,12-14H2,1-4H3
InChIKeyTVSLCYIYQNOWCT-UHFFFAOYSA-N
XLogP4.00
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]benzamide
CID 141097386
N-methyl-N-phenyl-4-[[3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxamide
CID 141097224
4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]-N-phenylpyridin-3-amine
CID 141097465
N,N-dimethyl-1-[4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]-2H-imidazol-1-yl]methyl]-3-pyridinyl]methanamine
CID 141097737
4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine
CID 114682667
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 10482803
1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 69098806
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91164387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate (CID 141097685) is tert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate is CC1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CN1Cc1ccncc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is TVSLCYIYQNOWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c1-15-12-28(17-5-7-18(8-6-17)33(30,31)22(23,24)25)14-27(15)13-16-9-10-26-11-19(16)20(29)32-21(2,3)4/h5-11,15H,12-14H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate?
tert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 485.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 141097685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).