1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone

C31H31F2N3O3 — CID 153007207

IUPAC1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone
SMILESCc1ccc(C2=NOC(C)(C(=O)N3CCN(C)CC3)C2)cc1-c1ccc(CC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C31H31F2N3O3/c1-20-7-10-23(27-19-31(2,39-34-27)30(38)36-15-13-35(3)14-16-36)18-24(20)22-11-8-21(9-12-22)17-28(37)29-25(32)5-4-6-26(29)33/h4-12,18H,13-17,19H2,1-3H3
InChIKeyUZISIAKVFKHNBJ-UHFFFAOYSA-N
MW531.60 g/mol
LogP5.02
Rot. Bonds6

About 1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone

1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone (PubChem CID 153007207) has the molecular formula C31H31F2N3O3 and a molecular weight of 531.60 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone
PubChem CID153007207
Molecular FormulaC31H31F2N3O3
Molecular Weight531.60 g/mol
Exact Mass531.23
IUPAC Name1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone
SMILESCc1ccc(C2=NOC(C)(C(=O)N3CCN(C)CC3)C2)cc1-c1ccc(CC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C31H31F2N3O3/c1-20-7-10-23(27-19-31(2,39-34-27)30(38)36-15-13-35(3)14-16-36)18-24(20)22-11-8-21(9-12-22)17-28(37)29-25(32)5-4-6-26(29)33/h4-12,18H,13-17,19H2,1-3H3
InChIKeyUZISIAKVFKHNBJ-UHFFFAOYSA-N
XLogP5.02
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134800960
(4-Methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone
CID 134791570
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
3-[3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 147298380
3-[3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methylphenyl]-N,N,5-trimethyl-4H-1,2-oxazole-5-carboxamide
CID 148763116
N-[(2,4-difluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-carboxamide
CID 42789930
(2,5-Difluorophenyl)-[1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]methanone
CID 51123414
(2,5-difluorophenyl)-[1-[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]methanone
CID 52525586
(2,5-difluorophenyl)-[1-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]methanone
CID 52536168
[1-[3-(3-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone
CID 60541380
[3-(3-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 91945900
[3-(2-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 91945959

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone (CID 153007207) is 1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone is Cc1ccc(C2=NOC(C)(C(=O)N3CCN(C)CC3)C2)cc1-c1ccc(CC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone?
The InChIKey is UZISIAKVFKHNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O3/c1-20-7-10-23(27-19-31(2,39-34-27)30(38)36-15-13-35(3)14-16-36)18-24(20)22-11-8-21(9-12-22)17-28(37)29-25(32)5-4-6-26(29)33/h4-12,18H,13-17,19H2,1-3H3.
What are the key properties of 1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone?
1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone has a molecular weight of 531.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-[5-methyl-5-(4-methylpiperazine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]phenyl]ethanone is sourced from PubChem (CID 153007207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).