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

C19H16F3N7O3 — CID 168909120

IUPACN-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESN#CN1C[C@H](NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)C[C@H]1Cn1ccnn1
InChIInChI=1S/C19H16F3N7O3/c20-19(21,22)32-15-3-1-2-12(6-15)16-8-24-18(31-16)17(30)26-13-7-14(28(9-13)11-23)10-29-5-4-25-27-29/h1-6,8,13-14H,7,9-10H2,(H,26,30)/t13-,14+/m1/s1
InChIKeyCFWSXJDYVCYCSI-KGLIPLIRSA-N
MW447.38 g/mol
LogP2.19
Rot. Bonds6

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

N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 168909120) has the molecular formula C19H16F3N7O3 and a molecular weight of 447.38 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID168909120
Molecular FormulaC19H16F3N7O3
Molecular Weight447.38 g/mol
Exact Mass447.13
IUPAC NameN-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESN#CN1C[C@H](NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)C[C@H]1Cn1ccnn1
InChIInChI=1S/C19H16F3N7O3/c20-19(21,22)32-15-3-1-2-12(6-15)16-8-24-18(31-16)17(30)26-13-7-14(28(9-13)11-23)10-29-5-4-25-27-29/h1-6,8,13-14H,7,9-10H2,(H,26,30)/t13-,14+/m1/s1
InChIKeyCFWSXJDYVCYCSI-KGLIPLIRSA-N
XLogP2.19
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 52.19
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-[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-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (CID 168909120) is N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[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-[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-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is N#CN1C[C@H](NC(=O)c2ncc(-c3cccc(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-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is CFWSXJDYVCYCSI-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H16F3N7O3/c20-19(21,22)32-15-3-1-2-12(6-15)16-8-24-18(31-16)17(30)26-13-7-14(28(9-13)11-23)10-29-5-4-25-27-29/h1-6,8,13-14H,7,9-10H2,(H,26,30)/t13-,14+/m1/s1.
What are the key properties of N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 447.38 g/mol, XLogP of 2.19, 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-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 168909120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).