N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide

C19H15F4N7O3 — CID 168909358

IUPACN-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESN#CN1C[C@H](NC(=O)c2ncc(-c3ccc(F)c(OC(F)(F)F)c3)o2)C[C@H]1Cn1ccnn1
InChIInChI=1S/C19H15F4N7O3/c20-14-2-1-11(5-15(14)33-19(21,22)23)16-7-25-18(32-16)17(31)27-12-6-13(29(8-12)10-24)9-30-4-3-26-28-30/h1-5,7,12-13H,6,8-9H2,(H,27,31)/t12-,13+/m1/s1
InChIKeyKQXBECHSKMWHCO-OLZOCXBDSA-N
MW465.37 g/mol
LogP2.32
Rot. Bonds6

About N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide

N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 168909358) has the molecular formula C19H15F4N7O3 and a molecular weight of 465.37 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID168909358
Molecular FormulaC19H15F4N7O3
Molecular Weight465.37 g/mol
Exact Mass465.12
IUPAC NameN-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESN#CN1C[C@H](NC(=O)c2ncc(-c3ccc(F)c(OC(F)(F)F)c3)o2)C[C@H]1Cn1ccnn1
InChIInChI=1S/C19H15F4N7O3/c20-14-2-1-11(5-15(14)33-19(21,22)23)16-7-25-18(32-16)17(31)27-12-6-13(29(8-12)10-24)9-30-4-3-26-28-30/h1-5,7,12-13H,6,8-9H2,(H,27,31)/t12-,13+/m1/s1
InChIKeyKQXBECHSKMWHCO-OLZOCXBDSA-N
XLogP2.32
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (CID 168909358) is N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is N#CN1C[C@H](NC(=O)c2ncc(-c3ccc(F)c(OC(F)(F)F)c3)o2)C[C@H]1Cn1ccnn1.
What is the InChIKey of N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is KQXBECHSKMWHCO-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H15F4N7O3/c20-14-2-1-11(5-15(14)33-19(21,22)23)16-7-25-18(32-16)17(31)27-12-6-13(29(8-12)10-24)9-30-4-3-26-28-30/h1-5,7,12-13H,6,8-9H2,(H,27,31)/t12-,13+/m1/s1.
What are the key properties of N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 465.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 168909358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).