N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

C26H27F3N4O3 — CID 159557536

IUPACN-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)ccc1CC(=O)c1cnoc1C
InChIInChI=1S/C26H27F3N4O3/c1-16-10-21(5-4-18(16)13-24(34)23-15-30-36-17(23)2)31-25(35)19-11-20(26(27,28)29)14-22(12-19)33-8-6-32(3)7-9-33/h4-5,10-12,14-15H,6-9,13H2,1-3H3,(H,31,35)
InChIKeyMGELLMWEGMLSHM-UHFFFAOYSA-N
MW500.52 g/mol
LogP4.74
Rot. Bonds6

About N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 159557536) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID159557536
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC NameN-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)ccc1CC(=O)c1cnoc1C
InChIInChI=1S/C26H27F3N4O3/c1-16-10-21(5-4-18(16)13-24(34)23-15-30-36-17(23)2)31-25(35)19-11-20(26(27,28)29)14-22(12-19)33-8-6-32(3)7-9-33/h4-5,10-12,14-15H,6-9,13H2,1-3H3,(H,31,35)
InChIKeyMGELLMWEGMLSHM-UHFFFAOYSA-N
XLogP4.74
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone
CID 167550789
3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide
CID 148970635
N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 162600455
N-(3-formamido-4-methylphenyl)-3-pyrrolidin-1-yl-5-(trifluoromethyl)benzamide
CID 130182759
3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 44547277
5-(113C)methyl-N-[4-(trifluoromethyl)phenyl]-(4,5-13C2)1,2-oxazole-4-carboxamide
CID 10869480
5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 110650836
3-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 90408857
4-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 150257198
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
N-[2-methyl-5-[[3-(4-methylimidazolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-5-carboxamide
CID 118334700
5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide
CID 118009697

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (CID 159557536) is N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is Cc1cc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)ccc1CC(=O)c1cnoc1C.
What is the InChIKey of N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is MGELLMWEGMLSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-16-10-21(5-4-18(16)13-24(34)23-15-30-36-17(23)2)31-25(35)19-11-20(26(27,28)29)14-22(12-19)33-8-6-32(3)7-9-33/h4-5,10-12,14-15H,6-9,13H2,1-3H3,(H,31,35).
What are the key properties of N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 500.52 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 159557536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).