1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone

C33H35F3N4O2 — CID 157244229

IUPAC1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone
SMILESCOc1cc(-c2cnn(C)c2)ccc1C(=O)Cc1cccc(CCc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C33H35F3N4O2/c1-39-21-28(20-38-39)26-10-11-29(32(19-26)42-2)31(41)18-25-5-3-4-23(16-25)6-7-24-8-9-27(30(17-24)33(34,35)36)22-40-14-12-37-13-15-40/h3-5,8-11,16-17,19-21,37H,6-7,12-15,18,22H2,1-2H3
InChIKeyTVTXFHPIAYCMNC-UHFFFAOYSA-N
MW576.66 g/mol
LogP5.73
Rot. Bonds10

About 1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone

1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone (PubChem CID 157244229) has the molecular formula C33H35F3N4O2 and a molecular weight of 576.66 g/mol. Its IUPAC name is 1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone
PubChem CID157244229
Molecular FormulaC33H35F3N4O2
Molecular Weight576.66 g/mol
Exact Mass576.27
IUPAC Name1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone
SMILESCOc1cc(-c2cnn(C)c2)ccc1C(=O)Cc1cccc(CCc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C33H35F3N4O2/c1-39-21-28(20-38-39)26-10-11-29(32(19-26)42-2)31(41)18-25-5-3-4-23(16-25)6-7-24-8-9-27(30(17-24)33(34,35)36)22-40-14-12-37-13-15-40/h3-5,8-11,16-17,19-21,37H,6-7,12-15,18,22H2,1-2H3
InChIKeyTVTXFHPIAYCMNC-UHFFFAOYSA-N
XLogP5.73
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 135143383
1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-pyridin-3-ylethanone
CID 157130590
2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide
CID 155439538
N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide
CID 161423334
2-(3-methylphenyl)-1-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]ethanone
CID 161153519
2-(4-methylphenyl)-1-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]ethanone
CID 159458448
2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;1-methyl-4-[[4-[4-(pyrrolidin-3-yloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 145269334
1-[[4,5-dimethoxy-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 117489558
2-(2,6-dimethylphenyl)-1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]ethanone;2-(3-fluorophenyl)-1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]ethanone;1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-(3-methoxyphenyl)ethanone;3-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]benzonitrile;4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]benzonitrile;1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-(4-phenoxyphenyl)ethanone
CID 159554906
ethyl 2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]acetate
CID 139561792
1-(4-fluoro-2-methoxyphenyl)-2-piperazin-1-ylethanone
CID 22355888
1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 158915406

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone?
The IUPAC name of 1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone (CID 157244229) is 1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone?
The canonical SMILES for 1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone is COc1cc(-c2cnn(C)c2)ccc1C(=O)Cc1cccc(CCc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone?
The InChIKey is TVTXFHPIAYCMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O2/c1-39-21-28(20-38-39)26-10-11-29(32(19-26)42-2)31(41)18-25-5-3-4-23(16-25)6-7-24-8-9-27(30(17-24)33(34,35)36)22-40-14-12-37-13-15-40/h3-5,8-11,16-17,19-21,37H,6-7,12-15,18,22H2,1-2H3.
What are the key properties of 1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone?
1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone has a molecular weight of 576.66 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone is sourced from PubChem (CID 157244229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).