2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one

C27H35F3N4O2 — CID 143820577

IUPAC2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCC(C)(OC1CCC(Nc2ccc(N)c(C(F)(F)F)c2)CC1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H35F3N4O2/c1-26(2,25(35)34-16-14-33(15-17-34)21-6-4-3-5-7-21)36-22-11-8-19(9-12-22)32-20-10-13-24(31)23(18-20)27(28,29)30/h3-7,10,13,18-19,22,32H,8-9,11-12,14-17,31H2,1-2H3
InChIKeyYBSDUPAMPVXUHB-UHFFFAOYSA-N
MW504.60 g/mol
LogP5.15
Rot. Bonds6

About 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one

2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 143820577) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID143820577
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCC(C)(OC1CCC(Nc2ccc(N)c(C(F)(F)F)c2)CC1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H35F3N4O2/c1-26(2,25(35)34-16-14-33(15-17-34)21-6-4-3-5-7-21)36-22-11-8-19(9-12-22)32-20-10-13-24(31)23(18-20)27(28,29)30/h3-7,10,13,18-19,22,32H,8-9,11-12,14-17,31H2,1-2H3
InChIKeyYBSDUPAMPVXUHB-UHFFFAOYSA-N
XLogP5.15
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 143820567
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one
CID 143820588
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 143820553
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione
CID 58118171
2-[(3R)-3-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 88983759
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
2-[(1S,4S)-4-[4-amino-3-(trifluoromethyl)anilino]cyclopent-2-en-1-yl]oxy-1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 143820457

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 143820577) is 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one is CC(C)(OC1CCC(Nc2ccc(N)c(C(F)(F)F)c2)CC1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is YBSDUPAMPVXUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O2/c1-26(2,25(35)34-16-14-33(15-17-34)21-6-4-3-5-7-21)36-22-11-8-19(9-12-22)32-20-10-13-24(31)23(18-20)27(28,29)30/h3-7,10,13,18-19,22,32H,8-9,11-12,14-17,31H2,1-2H3.
What are the key properties of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one?
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 504.60 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 143820577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).