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

C25H27F4N5O2 — CID 140894608

IUPAC4-tert-butyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide
SMILESCC(C)(C)N1CCN(C(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C25H27F4N5O2/c1-24(2,3)33-13-11-32(12-14-33)23(35)34(19-7-5-4-6-8-19)16-18-10-9-17(15-20(18)26)21-30-31-22(36-21)25(27,28)29/h4-10,15H,11-14,16H2,1-3H3
InChIKeyUDTDZSJFLQEEQV-UHFFFAOYSA-N
MW505.52 g/mol
LogP5.44
Rot. Bonds4

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

4-tert-butyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 140894608) has the molecular formula C25H27F4N5O2 and a molecular weight of 505.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID140894608
Molecular FormulaC25H27F4N5O2
Molecular Weight505.52 g/mol
Exact Mass505.21
IUPAC Name4-tert-butyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide
SMILESCC(C)(C)N1CCN(C(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C25H27F4N5O2/c1-24(2,3)33-13-11-32(12-14-33)23(35)34(19-7-5-4-6-8-19)16-18-10-9-17(15-20(18)26)21-30-31-22(36-21)25(27,28)29/h4-10,15H,11-14,16H2,1-3H3
InChIKeyUDTDZSJFLQEEQV-UHFFFAOYSA-N
XLogP5.44
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.44
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-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide (CID 140894608) is 4-tert-butyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide is CC(C)(C)N1CCN(C(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1.
What is the InChIKey of 4-tert-butyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is UDTDZSJFLQEEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O2/c1-24(2,3)33-13-11-32(12-14-33)23(35)34(19-7-5-4-6-8-19)16-18-10-9-17(15-20(18)26)21-30-31-22(36-21)25(27,28)29/h4-10,15H,11-14,16H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
4-tert-butyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 505.52 g/mol, XLogP of 5.44, 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-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 140894608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).