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

C21H18Cl2F3N5O2 — CID 42692200

IUPACN-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)N1CCN(Cc2noc(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C21H18Cl2F3N5O2/c22-15-2-1-3-16(23)18(15)28-20(32)31-10-8-30(9-11-31)12-17-27-19(33-29-17)13-4-6-14(7-5-13)21(24,25)26/h1-7H,8-12H2,(H,28,32)
InChIKeyDUPCADHBXZECCU-UHFFFAOYSA-N
MW500.31 g/mol
LogP5.41
Rot. Bonds4

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

N-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 42692200) has the molecular formula C21H18Cl2F3N5O2 and a molecular weight of 500.31 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
PubChem CID42692200
Molecular FormulaC21H18Cl2F3N5O2
Molecular Weight500.31 g/mol
Exact Mass499.08
IUPAC NameN-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)N1CCN(Cc2noc(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C21H18Cl2F3N5O2/c22-15-2-1-3-16(23)18(15)28-20(32)31-10-8-30(9-11-31)12-17-27-19(33-29-17)13-4-6-14(7-5-13)21(24,25)26/h1-7H,8-12H2,(H,28,32)
InChIKeyDUPCADHBXZECCU-UHFFFAOYSA-N
XLogP5.41
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.31
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide (CID 42692200) is N-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide is O=C(Nc1c(Cl)cccc1Cl)N1CCN(Cc2noc(-c3ccc(C(F)(F)F)cc3)n2)CC1.
What is the InChIKey of N-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is DUPCADHBXZECCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N5O2/c22-15-2-1-3-16(23)18(15)28-20(32)31-10-8-30(9-11-31)12-17-27-19(33-29-17)13-4-6-14(7-5-13)21(24,25)26/h1-7H,8-12H2,(H,28,32).
What are the key properties of N-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide?
N-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 500.31 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 42692200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).