4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide

C26H32F3N5O2 — CID 162598391

IUPAC4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide
SMILESCN1N=C(C(F)(F)F)OC1c1ccc(CN(C(=O)N2CCN(C(C)(C)C)CC2)c2ccccc2)cc1
InChIInChI=1S/C26H32F3N5O2/c1-25(2,3)33-16-14-32(15-17-33)24(35)34(21-8-6-5-7-9-21)18-19-10-12-20(13-11-19)22-31(4)30-23(36-22)26(27,28)29/h5-13,22H,14-18H2,1-4H3
InChIKeyDPHYSWBRUMNYTD-UHFFFAOYSA-N
MW503.57 g/mol
LogP5.07
Rot. Bonds4

About 4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide

4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 162598391) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID162598391
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC Name4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide
SMILESCN1N=C(C(F)(F)F)OC1c1ccc(CN(C(=O)N2CCN(C(C)(C)C)CC2)c2ccccc2)cc1
InChIInChI=1S/C26H32F3N5O2/c1-25(2,3)33-16-14-32(15-17-33)24(35)34(21-8-6-5-7-9-21)18-19-10-12-20(13-11-19)22-31(4)30-23(36-22)26(27,28)29/h5-13,22H,14-18H2,1-4H3
InChIKeyDPHYSWBRUMNYTD-UHFFFAOYSA-N
XLogP5.07
TPSA51.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide (CID 162598391) is 4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide is CN1N=C(C(F)(F)F)OC1c1ccc(CN(C(=O)N2CCN(C(C)(C)C)CC2)c2ccccc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is DPHYSWBRUMNYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c1-25(2,3)33-16-14-32(15-17-33)24(35)34(21-8-6-5-7-9-21)18-19-10-12-20(13-11-19)22-31(4)30-23(36-22)26(27,28)29/h5-13,22H,14-18H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 162598391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).