2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide

C30H32F2N4O3 — CID 123266725

IUPAC2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide
SMILESCc1ccc(C2=NOC(C)(C(=O)N3CCN(C)CC3)C2)cc1C1=CCC(NC(=O)c2c(F)cccc2F)C=C1
InChIInChI=1S/C30H32F2N4O3/c1-19-7-8-21(26-18-30(2,39-34-26)29(38)36-15-13-35(3)14-16-36)17-23(19)20-9-11-22(12-10-20)33-28(37)27-24(31)5-4-6-25(27)32/h4-11,17,22H,12-16,18H2,1-3H3,(H,33,37)
InChIKeyZMYYGAXTCVKWMC-UHFFFAOYSA-N
MW534.61 g/mol
LogP4.07
Rot. Bonds5

About 2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide

2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide (PubChem CID 123266725) has the molecular formula C30H32F2N4O3 and a molecular weight of 534.61 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide
PubChem CID123266725
Molecular FormulaC30H32F2N4O3
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC Name2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide
SMILESCc1ccc(C2=NOC(C)(C(=O)N3CCN(C)CC3)C2)cc1C1=CCC(NC(=O)c2c(F)cccc2F)C=C1
InChIInChI=1S/C30H32F2N4O3/c1-19-7-8-21(26-18-30(2,39-34-26)29(38)36-15-13-35(3)14-16-36)17-23(19)20-9-11-22(12-10-20)33-28(37)27-24(31)5-4-6-25(27)32/h4-11,17,22H,12-16,18H2,1-3H3,(H,33,37)
InChIKeyZMYYGAXTCVKWMC-UHFFFAOYSA-N
XLogP4.07
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide with MolForge

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Related Compounds

(4-Methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134791614
(2-Methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134800960
[4-(Trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone
CID 134790914
(4-Methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone
CID 134791570
N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-3,4-dimethylbenzamide
CID 45177052
N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-3-(3-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45883273
3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide
CID 42632643
3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide
CID 42632644
3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-propan-2-ylbenzamide
CID 42632645
3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)-N-propan-2-ylbenzamide
CID 88989899
3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)-N-propan-2-ylbenzamide
CID 88989931
3-(4-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)-N-propan-2-ylbenzamide
CID 88989952

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide (CID 123266725) is 2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide is Cc1ccc(C2=NOC(C)(C(=O)N3CCN(C)CC3)C2)cc1C1=CCC(NC(=O)c2c(F)cccc2F)C=C1.
What is the InChIKey of 2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide?
The InChIKey is ZMYYGAXTCVKWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O3/c1-19-7-8-21(26-18-30(2,39-34-26)29(38)36-15-13-35(3)14-16-36)17-23(19)20-9-11-22(12-10-20)33-28(37)27-24(31)5-4-6-25(27)32/h4-11,17,22H,12-16,18H2,1-3H3,(H,33,37).
What are the key properties of 2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide?
2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide has a molecular weight of 534.61 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]cyclohexa-2,4-dien-1-yl]benzamide is sourced from PubChem (CID 123266725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).