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

C17H15ClF3N7O3 — CID 168909210

IUPAC5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1nnc(-c2cc(OC(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C17H15ClF3N7O3/c18-13-2-1-11(31-17(19,20)21)6-12(13)15-25-26-16(30-15)14(29)24-9-5-10(22-7-9)8-28-4-3-23-27-28/h1-4,6,9-10,22H,5,7-8H2,(H,24,29)/t9-,10+/m1/s1
InChIKeyKYJDFHWWDUSBLX-ZJUUUORDSA-N
MW457.80 g/mol
LogP2.04
Rot. Bonds6

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

5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 168909210) has the molecular formula C17H15ClF3N7O3 and a molecular weight of 457.80 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID168909210
Molecular FormulaC17H15ClF3N7O3
Molecular Weight457.80 g/mol
Exact Mass457.09
IUPAC Name5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1nnc(-c2cc(OC(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C17H15ClF3N7O3/c18-13-2-1-11(31-17(19,20)21)6-12(13)15-25-26-16(30-15)14(29)24-9-5-10(22-7-9)8-28-4-3-23-27-28/h1-4,6,9-10,22H,5,7-8H2,(H,24,29)/t9-,10+/m1/s1
InChIKeyKYJDFHWWDUSBLX-ZJUUUORDSA-N
XLogP2.04
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.80
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide (CID 168909210) is 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide is O=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1nnc(-c2cc(OC(F)(F)F)ccc2Cl)o1.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is KYJDFHWWDUSBLX-ZJUUUORDSA-N. The full InChI is InChI=1S/C17H15ClF3N7O3/c18-13-2-1-11(31-17(19,20)21)6-12(13)15-25-26-16(30-15)14(29)24-9-5-10(22-7-9)8-28-4-3-23-27-28/h1-4,6,9-10,22H,5,7-8H2,(H,24,29)/t9-,10+/m1/s1.
What are the key properties of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 457.80 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 168909210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).