N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C19H22F3N3O2 — CID 164536840

IUPACN-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCCC2c2ccc(C(F)(F)F)cc2)on1
InChIInChI=1S/C19H22F3N3O2/c1-18(2,3)15-11-16(27-24-15)23-17(26)25-10-4-5-14(25)12-6-8-13(9-7-12)19(20,21)22/h6-9,11,14H,4-5,10H2,1-3H3,(H,23,26)
InChIKeyGZYGWVVEQOWVFA-UHFFFAOYSA-N
MW381.40 g/mol
LogP5.36
Rot. Bonds2

About N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 164536840) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID164536840
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC NameN-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCCC2c2ccc(C(F)(F)F)cc2)on1
InChIInChI=1S/C19H22F3N3O2/c1-18(2,3)15-11-16(27-24-15)23-17(26)25-10-4-5-14(25)12-6-8-13(9-7-12)19(20,21)22/h6-9,11,14H,4-5,10H2,1-3H3,(H,23,26)
InChIKeyGZYGWVVEQOWVFA-UHFFFAOYSA-N
XLogP5.36
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.40
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 164536840) is N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is CC(C)(C)c1cc(NC(=O)N2CCCC2c2ccc(C(F)(F)F)cc2)on1.
What is the InChIKey of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is GZYGWVVEQOWVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-18(2,3)15-11-16(27-24-15)23-17(26)25-10-4-5-14(25)12-6-8-13(9-7-12)19(20,21)22/h6-9,11,14H,4-5,10H2,1-3H3,(H,23,26).
What are the key properties of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 164536840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).