tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate

C23H25F4N3O5 — CID 175209469

IUPACtert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C23H25F4N3O5/c1-22(2,3)35-21(33)29(4)14-9-18(23(25,26)27)28-19(10-14)34-15-7-5-6-13(8-15)20(32)30-11-16(24)17(31)12-30/h5-10,16-17,31H,11-12H2,1-4H3/t16-,17-/m1/s1
InChIKeyXIGVMTZMGUWNSP-IAGOWNOFSA-N
MW499.46 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate

tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate (PubChem CID 175209469) has the molecular formula C23H25F4N3O5 and a molecular weight of 499.46 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate
PubChem CID175209469
Molecular FormulaC23H25F4N3O5
Molecular Weight499.46 g/mol
Exact Mass499.17
IUPAC Nametert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C23H25F4N3O5/c1-22(2,3)35-21(33)29(4)14-9-18(23(25,26)27)28-19(10-14)34-15-7-5-6-13(8-15)20(32)30-11-16(24)17(31)12-30/h5-10,16-17,31H,11-12H2,1-4H3/t16-,17-/m1/s1
InChIKeyXIGVMTZMGUWNSP-IAGOWNOFSA-N
XLogP4.42
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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-fluoro-4-hydroxypyrrolidin-1-yl)methanone;hydrochloride
CID 122516938
[2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate
CID 175127346
2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile
CID 134343300
tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 134337337
2-[3-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile
CID 134343218
[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]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 122516915
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 122516952
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone
CID 134339635
[3-(dimethylamino)phenyl]-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]methanone
CID 146078748
(3S,4S)-1-(3-phenoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951795

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate (CID 175209469) is tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate?
The InChIKey is XIGVMTZMGUWNSP-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H25F4N3O5/c1-22(2,3)35-21(33)29(4)14-9-18(23(25,26)27)28-19(10-14)34-15-7-5-6-13(8-15)20(32)30-11-16(24)17(31)12-30/h5-10,16-17,31H,11-12H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate?
tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate has a molecular weight of 499.46 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 175209469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).