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

C18H16F4N6O3 — CID 168909079

IUPAC5-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESO=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1ncc(-c2ccc(F)c(OC(F)(F)F)c2)o1
InChIInChI=1S/C18H16F4N6O3/c19-13-2-1-10(5-14(13)31-18(20,21)22)15-8-24-17(30-15)16(29)26-11-6-12(23-7-11)9-28-4-3-25-27-28/h1-5,8,11-12,23H,6-7,9H2,(H,26,29)/t11-,12+/m1/s1
InChIKeyLCRALUOUZVIFQJ-NEPJUHHUSA-N
MW440.36 g/mol
LogP2.13
Rot. Bonds6

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

5-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (PubChem CID 168909079) has the molecular formula C18H16F4N6O3 and a molecular weight of 440.36 g/mol. Its IUPAC name is 5-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
PubChem CID168909079
Molecular FormulaC18H16F4N6O3
Molecular Weight440.36 g/mol
Exact Mass440.12
IUPAC Name5-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESO=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1ncc(-c2ccc(F)c(OC(F)(F)F)c2)o1
InChIInChI=1S/C18H16F4N6O3/c19-13-2-1-10(5-14(13)31-18(20,21)22)15-8-24-17(30-15)16(29)26-11-6-12(23-7-11)9-28-4-3-25-27-28/h1-5,8,11-12,23H,6-7,9H2,(H,26,29)/t11-,12+/m1/s1
InChIKeyLCRALUOUZVIFQJ-NEPJUHHUSA-N
XLogP2.13
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (CID 168909079) is 5-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is O=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1ncc(-c2ccc(F)c(OC(F)(F)F)c2)o1.
What is the InChIKey of 5-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is LCRALUOUZVIFQJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H16F4N6O3/c19-13-2-1-10(5-14(13)31-18(20,21)22)15-8-24-17(30-15)16(29)26-11-6-12(23-7-11)9-28-4-3-25-27-28/h1-5,8,11-12,23H,6-7,9H2,(H,26,29)/t11-,12+/m1/s1.
What are the key properties of 5-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
5-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 440.36 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 168909079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).