[2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate

C23H25F4N3O5 — CID 175127346

IUPAC[2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1cc(Oc2cccc(C(=O)N3CC(O)C(F)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C23H25F4N3O5/c1-22(2,3)29-21(33)34-12-13-7-18(23(25,26)27)28-19(8-13)35-15-6-4-5-14(9-15)20(32)30-10-16(24)17(31)11-30/h4-9,16-17,31H,10-12H2,1-3H3,(H,29,33)
InChIKeyOYQSOKAFUNBKJP-UHFFFAOYSA-N
MW499.46 g/mol
LogP4.07
Rot. Bonds5

About [2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate

[2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate (PubChem CID 175127346) has the molecular formula C23H25F4N3O5 and a molecular weight of 499.46 g/mol. Its IUPAC name is [2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate
PubChem CID175127346
Molecular FormulaC23H25F4N3O5
Molecular Weight499.46 g/mol
Exact Mass499.17
IUPAC Name[2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1cc(Oc2cccc(C(=O)N3CC(O)C(F)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C23H25F4N3O5/c1-22(2,3)29-21(33)34-12-13-7-18(23(25,26)27)28-19(8-13)35-15-6-4-5-14(9-15)20(32)30-10-16(24)17(31)11-30/h4-9,16-17,31H,10-12H2,1-3H3,(H,29,33)
InChIKeyOYQSOKAFUNBKJP-UHFFFAOYSA-N
XLogP4.07
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate with MolForge

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Related Compounds

[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone;hydrochloride
CID 122516938
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 175217478
tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate
CID 175209469
tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 134337337
2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile
CID 134343300
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 122516915
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 122516975
[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]benzoic acid
CID 122516902
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-hydroxybenzamide
CID 122516842
2-[3-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile
CID 134343218
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide
CID 139297566

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate?
The IUPAC name of [2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate (CID 175127346) is [2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate?
The canonical SMILES for [2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCc1cc(Oc2cccc(C(=O)N3CC(O)C(F)C3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of [2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate?
The InChIKey is OYQSOKAFUNBKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O5/c1-22(2,3)29-21(33)34-12-13-7-18(23(25,26)27)28-19(8-13)35-15-6-4-5-14(9-15)20(32)30-10-16(24)17(31)11-30/h4-9,16-17,31H,10-12H2,1-3H3,(H,29,33).
What are the key properties of [2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate?
[2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate has a molecular weight of 499.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 175127346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).