N-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide

C21H26F3N3O4 — CID 156881457

IUPACN-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESCOC[C@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)CN1C(C)(C)C
InChIInChI=1S/C21H26F3N3O4/c1-20(2,3)27-11-14(9-15(27)12-29-4)26-18(28)19-25-10-17(30-19)13-6-5-7-16(8-13)31-21(22,23)24/h5-8,10,14-15H,9,11-12H2,1-4H3,(H,26,28)/t14-,15-/m1/s1
InChIKeyQJZUMXRYPQMHIM-HUUCEWRRSA-N
MW441.45 g/mol
LogP3.86
Rot. Bonds6

About N-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide

N-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 156881457) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is N-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID156881457
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC NameN-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESCOC[C@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)CN1C(C)(C)C
InChIInChI=1S/C21H26F3N3O4/c1-20(2,3)27-11-14(9-15(27)12-29-4)26-18(28)19-25-10-17(30-19)13-6-5-7-16(8-13)31-21(22,23)24/h5-8,10,14-15H,9,11-12H2,1-4H3,(H,26,28)/t14-,15-/m1/s1
InChIKeyQJZUMXRYPQMHIM-HUUCEWRRSA-N
XLogP3.86
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide 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

1-(5-(3-Methoxyphenyl)oxazol-2-yl)-7-phenylheptan-1-one
CID 16110700
US20230303547, Example 7
CID 167436143
N-((1-Cyanopyrrolidin-3-yl)methyl)-5-phenyloxazole-2-carboxamide
CID 129247135
US20230303547, Example 5
CID 167436173
US20230303547, Example 2
CID 167436192
5-(4-fluorophenyl)-N-(2-methoxyphenethyl)oxazole-2-carboxamide
CID 16950317
[5-(3-Methoxyphenyl)-1,3-oxazol-2-yl]-phenylmethanone
CID 164620860
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(2-methoxyphenyl)-1,3-oxazole-2-carboxamide
CID 172467989
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(3-methoxyphenyl)-1,3-oxazole-2-carboxamide
CID 172469508
N-[8-(hydroxyamino)-8-oxooctyl]-5-(3-methoxyphenyl)-1,3-oxazole-2-carboxamide
CID 172471706
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 17454120
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 43042083

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (CID 156881457) is N-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is COC[C@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)CN1C(C)(C)C.
What is the InChIKey of N-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is QJZUMXRYPQMHIM-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H26F3N3O4/c1-20(2,3)27-11-14(9-15(27)12-29-4)26-18(28)19-25-10-17(30-19)13-6-5-7-16(8-13)31-21(22,23)24/h5-8,10,14-15H,9,11-12H2,1-4H3,(H,26,28)/t14-,15-/m1/s1.
What are the key properties of N-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
N-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 441.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 156881457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).