3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide

C18H21F3N4O2 — CID 126793429

IUPAC3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide
SMILESCC(C)CC1CCN(C(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C18H21F3N4O2/c1-11(2)9-12-7-8-25(10-12)17(26)22-14-5-3-13(4-6-14)15-23-16(27-24-15)18(19,20)21/h3-6,11-12H,7-10H2,1-2H3,(H,22,26)
InChIKeyIYELOIBNMLZPHR-UHFFFAOYSA-N
MW382.39 g/mol
LogP4.66
Rot. Bonds4

About 3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide

3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 126793429) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide
PubChem CID126793429
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide
SMILESCC(C)CC1CCN(C(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C18H21F3N4O2/c1-11(2)9-12-7-8-25(10-12)17(26)22-14-5-3-13(4-6-14)15-23-16(27-24-15)18(19,20)21/h3-6,11-12H,7-10H2,1-2H3,(H,22,26)
InChIKeyIYELOIBNMLZPHR-UHFFFAOYSA-N
XLogP4.66
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(hydroxymethyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-1-carboxamide
CID 126769950
4-(1-hydroxyethyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-1-carboxamide
CID 126775780
2-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 134367043
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
4-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentanamide
CID 120561997
(2S)-2-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 119314171
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]oxazinane-2-carboxamide
CID 134366972
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclobutanecarboxamide
CID 134367045
tert-butyl 4-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 138489818
tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate
CID 140910606
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxamide
CID 119314177
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]thiane-4-carboxamide
CID 151555059

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide (CID 126793429) is 3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide is CC(C)CC1CCN(C(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is IYELOIBNMLZPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-11(2)9-12-7-8-25(10-12)17(26)22-14-5-3-13(4-6-14)15-23-16(27-24-15)18(19,20)21/h3-6,11-12H,7-10H2,1-2H3,(H,22,26).
What are the key properties of 3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide?
3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 382.39 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 126793429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).