4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide

C29H28F3N5O2 — CID 174356936

IUPAC4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide
SMILESO=C(N1CCN(Cc2ccccc2)CC1)N(CC1=CC=CC(c2nnc(C(F)(F)F)o2)C=C1)c1ccccc1
InChIInChI=1S/C29H28F3N5O2/c30-29(31,32)27-34-33-26(39-27)24-11-7-10-23(14-15-24)21-37(25-12-5-2-6-13-25)28(38)36-18-16-35(17-19-36)20-22-8-3-1-4-9-22/h1-15,24H,16-21H2
InChIKeyLJRVLOJKFRSUCA-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.67
Rot. Bonds6

About 4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide

4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide (PubChem CID 174356936) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide
PubChem CID174356936
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC Name4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide
SMILESO=C(N1CCN(Cc2ccccc2)CC1)N(CC1=CC=CC(c2nnc(C(F)(F)F)o2)C=C1)c1ccccc1
InChIInChI=1S/C29H28F3N5O2/c30-29(31,32)27-34-33-26(39-27)24-11-7-10-23(14-15-24)21-37(25-12-5-2-6-13-25)28(38)36-18-16-35(17-19-36)20-22-8-3-1-4-9-22/h1-15,24H,16-21H2
InChIKeyLJRVLOJKFRSUCA-UHFFFAOYSA-N
XLogP5.67
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzylpiperidin-4-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 90542207
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CID 140894608
N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]pyrrolidine-1-carboxamide;N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 157312462
1,1-dioxo-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140894438
1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 3089162
4-phenyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 90539912
4-ethyl-N-(3-methoxyphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-carboxamide
CID 140894431
N-[[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide
CID 162598419
4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide
CID 149266683
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
N-benzyl-N-phenyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108990448
7-methyl-N-[[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 147456940

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide (CID 174356936) is 4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide is O=C(N1CCN(Cc2ccccc2)CC1)N(CC1=CC=CC(c2nnc(C(F)(F)F)o2)C=C1)c1ccccc1.
What is the InChIKey of 4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide?
The InChIKey is LJRVLOJKFRSUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c30-29(31,32)27-34-33-26(39-27)24-11-7-10-23(14-15-24)21-37(25-12-5-2-6-13-25)28(38)36-18-16-35(17-19-36)20-22-8-3-1-4-9-22/h1-15,24H,16-21H2.
What are the key properties of 4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide?
4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 174356936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).