2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole

C18H16F3N5O — CID 51137929

IUPAC2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@H]3CCN(c4nccc(C(F)(F)F)n4)C3)o2)cc1
InChIInChI=1S/C18H16F3N5O/c1-11-2-4-12(5-3-11)15-24-25-16(27-15)13-7-9-26(10-13)17-22-8-6-14(23-17)18(19,20)21/h2-6,8,13H,7,9-10H2,1H3/t13-/m0/s1
InChIKeyNECCYNLEDFADKL-ZDUSSCGKSA-N
MW375.35 g/mol
LogP3.85
Rot. Bonds3

About 2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole (PubChem CID 51137929) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole
PubChem CID51137929
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@H]3CCN(c4nccc(C(F)(F)F)n4)C3)o2)cc1
InChIInChI=1S/C18H16F3N5O/c1-11-2-4-12(5-3-11)15-24-25-16(27-15)13-7-9-26(10-13)17-22-8-6-14(23-17)18(19,20)21/h2-6,8,13H,7,9-10H2,1H3/t13-/m0/s1
InChIKeyNECCYNLEDFADKL-ZDUSSCGKSA-N
XLogP3.85
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole (CID 51137929) is 2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc([C@H]3CCN(c4nccc(C(F)(F)F)n4)C3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is NECCYNLEDFADKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16F3N5O/c1-11-2-4-12(5-3-11)15-24-25-16(27-15)13-7-9-26(10-13)17-22-8-6-14(23-17)18(19,20)21/h2-6,8,13H,7,9-10H2,1H3/t13-/m0/s1.
What are the key properties of 2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 375.35 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 51137929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).