tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate

C31H37F3N4O4S — CID 155133739

IUPACtert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate
SMILESCn1c(-c2nc(CCC(F)(F)F)cn2CCOc2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc2sccc21
InChIInChI=1S/C31H37F3N4O4S/c1-30(2,3)42-29(39)37-14-10-24(11-15-37)41-23-7-5-22(6-8-23)40-17-16-38-20-21(9-13-31(32,33)34)35-28(38)26-19-27-25(36(26)4)12-18-43-27/h5-8,12,18-20,24H,9-11,13-17H2,1-4H3
InChIKeyONVVGEZSGSBHQH-UHFFFAOYSA-N
MW618.72 g/mol
LogP7.46
Rot. Bonds9

About tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate (PubChem CID 155133739) has the molecular formula C31H37F3N4O4S and a molecular weight of 618.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate
PubChem CID155133739
Molecular FormulaC31H37F3N4O4S
Molecular Weight618.72 g/mol
Exact Mass618.25
IUPAC Nametert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate
SMILESCn1c(-c2nc(CCC(F)(F)F)cn2CCOc2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc2sccc21
InChIInChI=1S/C31H37F3N4O4S/c1-30(2,3)42-29(39)37-14-10-24(11-15-37)41-23-7-5-22(6-8-23)40-17-16-38-20-21(9-13-31(32,33)34)35-28(38)26-19-27-25(36(26)4)12-18-43-27/h5-8,12,18-20,24H,9-11,13-17H2,1-4H3
InChIKeyONVVGEZSGSBHQH-UHFFFAOYSA-N
XLogP7.46
TPSA70.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate
CID 138620420
tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate
CID 118931247
tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate
CID 165147867
tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate
CID 22100861
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate
CID 91229565
5-[4-ethyl-1-[3-(4-methoxyphenyl)propyl]imidazol-2-yl]-4-methylthieno[3,2-b]pyrrole
CID 138654585
tert-butyl 4-[(5-amino-3-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 68624895
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-(trifluoromethyl)phenyl]acetic acid
CID 18700142
tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 18700084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate (CID 155133739) is tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate is Cn1c(-c2nc(CCC(F)(F)F)cn2CCOc2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc2sccc21.
What is the InChIKey of tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate?
The InChIKey is ONVVGEZSGSBHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O4S/c1-30(2,3)42-29(39)37-14-10-24(11-15-37)41-23-7-5-22(6-8-23)40-17-16-38-20-21(9-13-31(32,33)34)35-28(38)26-19-27-25(36(26)4)12-18-43-27/h5-8,12,18-20,24H,9-11,13-17H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate has a molecular weight of 618.72 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 155133739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).