(2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile

C30H26F3N5O2 — CID 98423332

IUPAC(2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile
SMILESC[C@@H](C#N)c1cccc(C(=O)N2CCN(Cc3cccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)c3)CC2)c1
InChIInChI=1S/C30H26F3N5O2/c1-20(18-34)22-6-3-9-25(16-22)29(39)38-13-11-37(12-14-38)19-21-5-2-7-23(15-21)27-35-28(40-36-27)24-8-4-10-26(17-24)30(31,32)33/h2-10,15-17,20H,11-14,19H2,1H3/t20-/m0/s1
InChIKeyFJYIPDVPNWJIQG-FQEVSTJZSA-N
MW545.57 g/mol
LogP6.01
Rot. Bonds6

About (2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile

(2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile (PubChem CID 98423332) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is (2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile
PubChem CID98423332
Molecular FormulaC30H26F3N5O2
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC Name(2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile
SMILESC[C@@H](C#N)c1cccc(C(=O)N2CCN(Cc3cccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)c3)CC2)c1
InChIInChI=1S/C30H26F3N5O2/c1-20(18-34)22-6-3-9-25(16-22)29(39)38-13-11-37(12-14-38)19-21-5-2-7-23(15-21)27-35-28(40-36-27)24-8-4-10-26(17-24)30(31,32)33/h2-10,15-17,20H,11-14,19H2,1H3/t20-/m0/s1
InChIKeyFJYIPDVPNWJIQG-FQEVSTJZSA-N
XLogP6.01
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone
CID 46099841
2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone
CID 46099894
(3-fluorophenyl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 34823029
N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide
CID 98213562
[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 46099889
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile
CID 56684754
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 53327739
1-[5-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,3-dihydroindol-1-yl]ethanone
CID 134042428
3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
(5-phenyl-1,2-oxazol-3-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 134042390

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile?
The IUPAC name of (2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile (CID 98423332) is (2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile.
What is the SMILES notation for (2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile?
The canonical SMILES for (2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile is C[C@@H](C#N)c1cccc(C(=O)N2CCN(Cc3cccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)c3)CC2)c1.
What is the InChIKey of (2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile?
The InChIKey is FJYIPDVPNWJIQG-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-20(18-34)22-6-3-9-25(16-22)29(39)38-13-11-37(12-14-38)19-21-5-2-7-23(15-21)27-35-28(40-36-27)24-8-4-10-26(17-24)30(31,32)33/h2-10,15-17,20H,11-14,19H2,1H3/t20-/m0/s1.
What are the key properties of (2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile?
(2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile has a molecular weight of 545.57 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile is sourced from PubChem (CID 98423332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).