4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide

C27H24ClF3N6O2 — CID 134154798

IUPAC4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4noc(-c5cccnc5)n4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H24ClF3N6O2/c1-36-9-11-37(12-10-36)16-19-4-6-20(14-22(19)27(29,30)31)33-25(38)17-5-7-23(28)21(13-17)24-34-26(39-35-24)18-3-2-8-32-15-18/h2-8,13-15H,9-12,16H2,1H3,(H,33,38)
InChIKeyNNTURGJFPLHQQK-UHFFFAOYSA-N
MW556.98 g/mol
LogP5.47
Rot. Bonds6

About 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide

4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 134154798) has the molecular formula C27H24ClF3N6O2 and a molecular weight of 556.98 g/mol. Its IUPAC name is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide
PubChem CID134154798
Molecular FormulaC27H24ClF3N6O2
Molecular Weight556.98 g/mol
Exact Mass556.16
IUPAC Name4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4noc(-c5cccnc5)n4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H24ClF3N6O2/c1-36-9-11-37(12-10-36)16-19-4-6-20(14-22(19)27(29,30)31)33-25(38)17-5-7-23(28)21(13-17)24-34-26(39-35-24)18-3-2-8-32-15-18/h2-8,13-15H,9-12,16H2,1H3,(H,33,38)
InChIKeyNNTURGJFPLHQQK-UHFFFAOYSA-N
XLogP5.47
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.98
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide?
The IUPAC name of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide (CID 134154798) is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide?
The canonical SMILES for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4noc(-c5cccnc5)n4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide?
The InChIKey is NNTURGJFPLHQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O2/c1-36-9-11-37(12-10-36)16-19-4-6-20(14-22(19)27(29,30)31)33-25(38)17-5-7-23(28)21(13-17)24-34-26(39-35-24)18-3-2-8-32-15-18/h2-8,13-15H,9-12,16H2,1H3,(H,33,38).
What are the key properties of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide?
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 556.98 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 134154798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).