7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one

C25H24F4N2O4 — CID 87771368

IUPAC7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C25H24F4N2O4/c1-15-12-31(16(2)11-30(15)13-17-3-5-18(26)6-4-17)23(32)14-34-19-7-8-20-21(25(27,28)29)10-24(33)35-22(20)9-19/h3-10,15-16H,11-14H2,1-2H3/t15-,16+/m0/s1
InChIKeyRUGFIZFYRVTROY-JKSUJKDBSA-N
MW492.47 g/mol
LogP4.45
Rot. Bonds5

About 7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one

7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one (PubChem CID 87771368) has the molecular formula C25H24F4N2O4 and a molecular weight of 492.47 g/mol. Its IUPAC name is 7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one
PubChem CID87771368
Molecular FormulaC25H24F4N2O4
Molecular Weight492.47 g/mol
Exact Mass492.17
IUPAC Name7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C25H24F4N2O4/c1-15-12-31(16(2)11-30(15)13-17-3-5-18(26)6-4-17)23(32)14-34-19-7-8-20-21(25(27,28)29)10-24(33)35-22(20)9-19/h3-10,15-16H,11-14H2,1-2H3/t15-,16+/m0/s1
InChIKeyRUGFIZFYRVTROY-JKSUJKDBSA-N
XLogP4.45
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone
CID 54124378
2-(3,4-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297019
6-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one
CID 69299085
6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one
CID 22265010
6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 54443700
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 54530202
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanone
CID 22264416
2-(4-chloro-3-methylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297503
2-(4-chloro-3-methylphenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54217250
2-(3,5-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264363
2-(3,5-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69295816
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone
CID 69298438

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one (CID 87771368) is 7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one?
The InChIKey is RUGFIZFYRVTROY-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H24F4N2O4/c1-15-12-31(16(2)11-30(15)13-17-3-5-18(26)6-4-17)23(32)14-34-19-7-8-20-21(25(27,28)29)10-24(33)35-22(20)9-19/h3-10,15-16H,11-14H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one?
7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one has a molecular weight of 492.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 87771368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).