5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide

C25H26F3N5O3 — CID 168899551

IUPAC5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIInChI=1S/C25H26F3N5O3/c1-15-4-5-19(14-21(15)30-24(35)22-10-16(2)36-31-22)29-23(34)17-11-18(25(26,27)28)13-20(12-17)33-8-6-32(3)7-9-33/h4-5,10-14H,6-9H2,1-3H3,(H,29,34)(H,30,35)
InChIKeyLXLAULDTUGCQNF-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.57
Rot. Bonds5

About 5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide

5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 168899551) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide
PubChem CID168899551
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIInChI=1S/C25H26F3N5O3/c1-15-4-5-19(14-21(15)30-24(35)22-10-16(2)36-31-22)29-23(34)17-11-18(25(26,27)28)13-20(12-17)33-8-6-32(3)7-9-33/h4-5,10-14H,6-9H2,1-3H3,(H,29,34)(H,30,35)
InChIKeyLXLAULDTUGCQNF-UHFFFAOYSA-N
XLogP4.57
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide (CID 168899551) is 5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1.
What is the InChIKey of 5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is LXLAULDTUGCQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-15-4-5-19(14-21(15)30-24(35)22-10-16(2)36-31-22)29-23(34)17-11-18(25(26,27)28)13-20(12-17)33-8-6-32(3)7-9-33/h4-5,10-14H,6-9H2,1-3H3,(H,29,34)(H,30,35).
What are the key properties of 5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 168899551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).