N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide

C17H15F3N4O3 — CID 156881458

IUPACN-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESC[C@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)CN1C#N
InChIInChI=1S/C17H15F3N4O3/c1-10-5-12(8-24(10)9-21)23-15(25)16-22-7-14(26-16)11-3-2-4-13(6-11)27-17(18,19)20/h2-4,6-7,10,12H,5,8H2,1H3,(H,23,25)/t10-,12+/m0/s1
InChIKeyBFNQIYGQKPRGJG-CMPLNLGQSA-N
MW380.33 g/mol
LogP2.91
Rot. Bonds4

About N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide

N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 156881458) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID156881458
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC NameN-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESC[C@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)CN1C#N
InChIInChI=1S/C17H15F3N4O3/c1-10-5-12(8-24(10)9-21)23-15(25)16-22-7-14(26-16)11-3-2-4-13(6-11)27-17(18,19)20/h2-4,6-7,10,12H,5,8H2,1H3,(H,23,25)/t10-,12+/m0/s1
InChIKeyBFNQIYGQKPRGJG-CMPLNLGQSA-N
XLogP2.91
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(5-(3-Methoxyphenyl)oxazol-2-yl)-7-phenylheptan-1-one
CID 16110700
US11306078, Example 3.018
CID 138676317
US11306078, Example 3.017
CID 138676439
US20230303547, Example 7
CID 167436143
N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide
CID 155212343
N-((1-Cyanopyrrolidin-3-yl)methyl)-5-phenyloxazole-2-carboxamide
CID 129247135
US20230303547, Example 5
CID 167436173
US20230303547, Example 4
CID 167436174
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-(3-methoxyphenyl)-1,3-oxazole-2-carboxamide
CID 172469508
N-[8-(hydroxyamino)-8-oxooctyl]-5-(3-methoxyphenyl)-1,3-oxazole-2-carboxamide
CID 172471706

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (CID 156881458) is N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is C[C@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)CN1C#N.
What is the InChIKey of N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is BFNQIYGQKPRGJG-CMPLNLGQSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c1-10-5-12(8-24(10)9-21)23-15(25)16-22-7-14(26-16)11-3-2-4-13(6-11)27-17(18,19)20/h2-4,6-7,10,12H,5,8H2,1H3,(H,23,25)/t10-,12+/m0/s1.
What are the key properties of N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 380.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 156881458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).