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

C19H16F3N5O4 — CID 167436143

IUPACN-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[5-cyano-2-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC(F)(F)F)o2)CN1C#N
InChIInChI=1S/C19H16F3N5O4/c1-29-9-13-5-12(8-27(13)10-24)26-17(28)18-25-7-16(30-18)14-4-11(6-23)2-3-15(14)31-19(20,21)22/h2-4,7,12-13H,5,8-9H2,1H3,(H,26,28)/t12-,13+/m1/s1
InChIKeyADBQJLGNYGKKKS-OLZOCXBDSA-N
MW435.36 g/mol
LogP2.41
Rot. Bonds6

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

N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[5-cyano-2-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 167436143) has the molecular formula C19H16F3N5O4 and a molecular weight of 435.36 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[5-cyano-2-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[5-cyano-2-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID167436143
Molecular FormulaC19H16F3N5O4
Molecular Weight435.36 g/mol
Exact Mass435.12
IUPAC NameN-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[5-cyano-2-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC(F)(F)F)o2)CN1C#N
InChIInChI=1S/C19H16F3N5O4/c1-29-9-13-5-12(8-27(13)10-24)26-17(28)18-25-7-16(30-18)14-4-11(6-23)2-3-15(14)31-19(20,21)22/h2-4,7,12-13H,5,8-9H2,1H3,(H,26,28)/t12-,13+/m1/s1
InChIKeyADBQJLGNYGKKKS-OLZOCXBDSA-N
XLogP2.41
TPSA124.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[5-cyano-2-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[5-cyano-2-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (CID 167436143) is N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[5-cyano-2-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[5-cyano-2-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[5-cyano-2-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is COC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC(F)(F)F)o2)CN1C#N.
What is the InChIKey of N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[5-cyano-2-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is ADBQJLGNYGKKKS-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H16F3N5O4/c1-29-9-13-5-12(8-27(13)10-24)26-17(28)18-25-7-16(30-18)14-4-11(6-23)2-3-15(14)31-19(20,21)22/h2-4,7,12-13H,5,8-9H2,1H3,(H,26,28)/t12-,13+/m1/s1.
What are the key properties of N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[5-cyano-2-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[5-cyano-2-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 435.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[5-cyano-2-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 167436143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).