tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate

C23H24F3N3O4 — CID 134337337

IUPACtert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(Oc2cccc(C(=O)N3CC=CC3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N3O4/c1-22(2,3)33-21(31)27-14-15-11-18(23(24,25)26)28-19(12-15)32-17-8-6-7-16(13-17)20(30)29-9-4-5-10-29/h4-8,11-13H,9-10,14H2,1-3H3,(H,27,31)
InChIKeyZXWIWBQRCFWLIF-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate

tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate (PubChem CID 134337337) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
PubChem CID134337337
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Nametert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(Oc2cccc(C(=O)N3CC=CC3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N3O4/c1-22(2,3)33-21(31)27-14-15-11-18(23(24,25)26)28-19(12-15)32-17-8-6-7-16(13-17)20(30)29-9-4-5-10-29/h4-8,11-13H,9-10,14H2,1-3H3,(H,27,31)
InChIKeyZXWIWBQRCFWLIF-UHFFFAOYSA-N
XLogP4.93
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 134337196
2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
CID 122536438
[2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate
CID 175127346
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 122516952
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone;hydrochloride
CID 122516938
3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid
CID 122517013
tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 122536420
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 175217478
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 122516975
9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 134337222
tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate
CID 175209469
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 122516902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate (CID 134337337) is tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(Oc2cccc(C(=O)N3CC=CC3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The InChIKey is ZXWIWBQRCFWLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-22(2,3)33-21(31)27-14-15-11-18(23(24,25)26)28-19(12-15)32-17-8-6-7-16(13-17)20(30)29-9-4-5-10-29/h4-8,11-13H,9-10,14H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate has a molecular weight of 463.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 134337337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).