5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine

C19H30ClF3N6O3 — CID 168909121

IUPAC5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine
SMILESCC.CN.CNC.O=C(NC1CCNC1)c1nnc(-c2cc(OC(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C14H12ClF3N4O3.C2H7N.C2H6.CH5N/c15-10-2-1-8(25-14(16,17)18)5-9(10)12-21-22-13(24-12)11(23)20-7-3-4-19-6-7;1-3-2;2*1-2/h1-2,5,7,19H,3-4,6H2,(H,20,23);3H,1-2H3;1-2H3;2H2,1H3
InChIKeyNMBNDZKTWSQZHC-UHFFFAOYSA-N
MW482.94 g/mol
LogP2.82
Rot. Bonds4

About 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine

5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine (PubChem CID 168909121) has the molecular formula C19H30ClF3N6O3 and a molecular weight of 482.94 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine
PubChem CID168909121
Molecular FormulaC19H30ClF3N6O3
Molecular Weight482.94 g/mol
Exact Mass482.20
IUPAC Name5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine
SMILESCC.CN.CNC.O=C(NC1CCNC1)c1nnc(-c2cc(OC(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C14H12ClF3N4O3.C2H7N.C2H6.CH5N/c15-10-2-1-8(25-14(16,17)18)5-9(10)12-21-22-13(24-12)11(23)20-7-3-4-19-6-7;1-3-2;2*1-2/h1-2,5,7,19H,3-4,6H2,(H,20,23);3H,1-2H3;1-2H3;2H2,1H3
InChIKeyNMBNDZKTWSQZHC-UHFFFAOYSA-N
XLogP2.82
TPSA127.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine?
The IUPAC name of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine (CID 168909121) is 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine is CC.CN.CNC.O=C(NC1CCNC1)c1nnc(-c2cc(OC(F)(F)F)ccc2Cl)o1.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine?
The InChIKey is NMBNDZKTWSQZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O3.C2H7N.C2H6.CH5N/c15-10-2-1-8(25-14(16,17)18)5-9(10)12-21-22-13(24-12)11(23)20-7-3-4-19-6-7;1-3-2;2*1-2/h1-2,5,7,19H,3-4,6H2,(H,20,23);3H,1-2H3;1-2H3;2H2,1H3.
What are the key properties of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine?
5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine has a molecular weight of 482.94 g/mol, XLogP of 2.82, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;ethane;methanamine;N-methylmethanamine is sourced from PubChem (CID 168909121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).