N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid

C19H20F6N4O6 — CID 175884943

IUPACN-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC)o2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19F3N4O4.C2HF3O2/c1-26-8-11-6-10(7-21-11)22-14(25)16-24-23-15(28-16)12-5-9(17(18,19)20)3-4-13(12)27-2;3-2(4,5)1(6)7/h3-5,10-11,21H,6-8H2,1-2H3,(H,22,25);(H,6,7)/t10-,11+;/m1./s1
InChIKeyNGRVSYJLJIJTTQ-DHXVBOOMSA-N
MW514.38 g/mol
LogP2.50
Rot. Bonds6

About N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175884943) has the molecular formula C19H20F6N4O6 and a molecular weight of 514.38 g/mol. Its IUPAC name is N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175884943
Molecular FormulaC19H20F6N4O6
Molecular Weight514.38 g/mol
Exact Mass514.13
IUPAC NameN-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC)o2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19F3N4O4.C2HF3O2/c1-26-8-11-6-10(7-21-11)22-14(25)16-24-23-15(28-16)12-5-9(17(18,19)20)3-4-13(12)27-2;3-2(4,5)1(6)7/h3-5,10-11,21H,6-8H2,1-2H3,(H,22,25);(H,6,7)/t10-,11+;/m1./s1
InChIKeyNGRVSYJLJIJTTQ-DHXVBOOMSA-N
XLogP2.50
TPSA135.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175706626
5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
CID 166872371
N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175884951
5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
CID 155212531
4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175884993
5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175908991
N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 162363667
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea
CID 57409494
5-(2-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 168909047
5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 82631175
2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 175393537
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175884943) is N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid is COC[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC)o2)CN1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NGRVSYJLJIJTTQ-DHXVBOOMSA-N. The full InChI is InChI=1S/C17H19F3N4O4.C2HF3O2/c1-26-8-11-6-10(7-21-11)22-14(25)16-24-23-15(28-16)12-5-9(17(18,19)20)3-4-13(12)27-2;3-2(4,5)1(6)7/h3-5,10-11,21H,6-8H2,1-2H3,(H,22,25);(H,6,7)/t10-,11+;/m1./s1.
What are the key properties of N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 514.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175884943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).