1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one

C52H48F6N10O6 — CID 159167401

IUPAC1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one
SMILESCN1CCN(c2cc(Cn3cc(-c4cc(-c5ccc(OC(F)(F)F)cc5)no4)ccc3=O)ccn2)CC1.CN1CCN(c2cc(Cn3cc(-c4cc(-c5ccc(OC(F)(F)F)cc5)on4)ccc3=O)ccn2)CC1
InChIInChI=1S/2C26H24F3N5O3/c1-32-10-12-33(13-11-32)24-14-18(8-9-30-24)16-34-17-20(4-7-25(34)35)22-15-23(37-31-22)19-2-5-21(6-3-19)36-26(27,28)29;1-32-10-12-33(13-11-32)24-14-18(8-9-30-24)16-34-17-20(4-7-25(34)35)23-15-22(31-37-23)19-2-5-21(6-3-19)36-26(27,28)29/h2*2-9,14-15,17H,10-13,16H2,1H3
InChIKeyKLGCBBIGCUMSKN-UHFFFAOYSA-N
MW1023.01 g/mol
LogP8.53
Rot. Bonds12

About 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one

1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one (PubChem CID 159167401) has the molecular formula C52H48F6N10O6 and a molecular weight of 1023.01 g/mol. Its IUPAC name is 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one
PubChem CID159167401
Molecular FormulaC52H48F6N10O6
Molecular Weight1023.01 g/mol
Exact Mass1022.37
IUPAC Name1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one
SMILESCN1CCN(c2cc(Cn3cc(-c4cc(-c5ccc(OC(F)(F)F)cc5)no4)ccc3=O)ccn2)CC1.CN1CCN(c2cc(Cn3cc(-c4cc(-c5ccc(OC(F)(F)F)cc5)on4)ccc3=O)ccn2)CC1
InChIInChI=1S/2C26H24F3N5O3/c1-32-10-12-33(13-11-32)24-14-18(8-9-30-24)16-34-17-20(4-7-25(34)35)22-15-23(37-31-22)19-2-5-21(6-3-19)36-26(27,28)29;1-32-10-12-33(13-11-32)24-14-18(8-9-30-24)16-34-17-20(4-7-25(34)35)23-15-22(31-37-23)19-2-5-21(6-3-19)36-26(27,28)29/h2*2-9,14-15,17H,10-13,16H2,1H3
InChIKeyKLGCBBIGCUMSKN-UHFFFAOYSA-N
XLogP8.53
TPSA153.26 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.01
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one with MolForge

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Related Compounds

3-[[4-[3-[[4-[5-(Trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
CID 164625942
[4-(1,2-Benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone
CID 44512579
1-[4-[3-(5-Methyl-1,2-oxazol-3-yl)propanoyl]-2-pyridinyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-one
CID 58247892
3-[5-Methyl-1-[[2-(4-methylpiperazin-1-yl)pyridin-4-yl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 89989194
1-[[2-(4-Methylpiperazin-1-yl)pyridin-4-yl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one
CID 89994224
1-[[2-(4-Methylpiperazin-1-yl)pyridin-4-yl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one
CID 89994225
N-ethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]ethanamine
CID 142679705
N-ethyl-3-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine
CID 142679930
N-methyl-3-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine
CID 142679943
N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]ethanamine
CID 142679986
3-(2-fluoro-4-methoxyphenyl)-N-[2-[3-[2-[3-fluoro-4-[5-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-4-yl]amino]-1,2-oxazol-3-yl]phenoxy]ethyl]-5-methylpiperidin-1-yl]pyrimidin-4-yl]-1,2-oxazol-5-amine
CID 156380059
Methane;3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole;3-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 157222282

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one?
The IUPAC name of 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one (CID 159167401) is 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one?
The canonical SMILES for 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one is CN1CCN(c2cc(Cn3cc(-c4cc(-c5ccc(OC(F)(F)F)cc5)no4)ccc3=O)ccn2)CC1.CN1CCN(c2cc(Cn3cc(-c4cc(-c5ccc(OC(F)(F)F)cc5)on4)ccc3=O)ccn2)CC1.
What is the InChIKey of 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one?
The InChIKey is KLGCBBIGCUMSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H24F3N5O3/c1-32-10-12-33(13-11-32)24-14-18(8-9-30-24)16-34-17-20(4-7-25(34)35)22-15-23(37-31-22)19-2-5-21(6-3-19)36-26(27,28)29;1-32-10-12-33(13-11-32)24-14-18(8-9-30-24)16-34-17-20(4-7-25(34)35)23-15-22(31-37-23)19-2-5-21(6-3-19)36-26(27,28)29/h2*2-9,14-15,17H,10-13,16H2,1H3.
What are the key properties of 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one?
1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one has a molecular weight of 1023.01 g/mol, XLogP of 8.53, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]pyridin-2-one is sourced from PubChem (CID 159167401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).