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

C22H21ClF3N5O2 — CID 42879818

IUPACN-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(Cc3noc(-c4ccc(C(F)(F)F)cc4)n3)CC2)cc1Cl
InChIInChI=1S/C22H21ClF3N5O2/c1-14-2-7-17(12-18(14)23)27-21(32)31-10-8-30(9-11-31)13-19-28-20(33-29-19)15-3-5-16(6-4-15)22(24,25)26/h2-7,12H,8-11,13H2,1H3,(H,27,32)
InChIKeyIQTJDFMFSKZJMT-UHFFFAOYSA-N
MW479.89 g/mol
LogP5.07
Rot. Bonds4

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

N-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 42879818) has the molecular formula C22H21ClF3N5O2 and a molecular weight of 479.89 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
PubChem CID42879818
Molecular FormulaC22H21ClF3N5O2
Molecular Weight479.89 g/mol
Exact Mass479.13
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(Cc3noc(-c4ccc(C(F)(F)F)cc4)n3)CC2)cc1Cl
InChIInChI=1S/C22H21ClF3N5O2/c1-14-2-7-17(12-18(14)23)27-21(32)31-10-8-30(9-11-31)13-19-28-20(33-29-19)15-3-5-16(6-4-15)22(24,25)26/h2-7,12H,8-11,13H2,1H3,(H,27,32)
InChIKeyIQTJDFMFSKZJMT-UHFFFAOYSA-N
XLogP5.07
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.89
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide (CID 42879818) is N-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(Cc3noc(-c4ccc(C(F)(F)F)cc4)n3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is IQTJDFMFSKZJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2/c1-14-2-7-17(12-18(14)23)27-21(32)31-10-8-30(9-11-31)13-19-28-20(33-29-19)15-3-5-16(6-4-15)22(24,25)26/h2-7,12H,8-11,13H2,1H3,(H,27,32).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 479.89 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 42879818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).