N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide

C27H31F6N3O2 — CID 22086527

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccc(O)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C27H31F6N3O2/c28-26(29,30)20-14-18(15-21(16-20)27(31,32)33)17-34-25(38)24(19-6-8-23(37)9-7-19)36-12-10-35(11-13-36)22-4-2-1-3-5-22/h6-9,14-16,22,24,37H,1-5,10-13,17H2,(H,34,38)
InChIKeySTKPVWRYHIYNKN-UHFFFAOYSA-N
MW543.55 g/mol
LogP5.74
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide (PubChem CID 22086527) has the molecular formula C27H31F6N3O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide
PubChem CID22086527
Molecular FormulaC27H31F6N3O2
Molecular Weight543.55 g/mol
Exact Mass543.23
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccc(O)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C27H31F6N3O2/c28-26(29,30)20-14-18(15-21(16-20)27(31,32)33)17-34-25(38)24(19-6-8-23(37)9-7-19)36-12-10-35(11-13-36)22-4-2-1-3-5-22/h6-9,14-16,22,24,37H,1-5,10-13,17H2,(H,34,38)
InChIKeySTKPVWRYHIYNKN-UHFFFAOYSA-N
XLogP5.74
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide with MolForge

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Related Compounds

Bibp 3226
CID 5311023
(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
CID 11267350
(3S,6S)-3-Benzyl-6-(4-Hydroxy-Benzyl)-Piperazine-2,5-Dione
CID 11438306
Bibp-3435
CID 9869458
N(Me2)Tyr(2,6-diMe)-Tic-NHMe
CID 10835349
H-Dmt-Tic-NH-CH2-CH2-NH2
CID 44436392
(2~{s})-3-(4-Fluorophenyl)-2-[2-(3-Hydroxyphenyl)ethanoylamino]-~{n}-[(1~{s})-1-Phenylethyl]propanamide
CID 118987010
3-Fluoro dicyclotyrosine
CID 146020566
N-{2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinolin-3-ylmethyl}-acetamide
CID 10872951
2-Amino-1-[3-(benzylamino-methyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethyl-phenyl)-propan-1-one
CID 11729952
H-Tyr(2,6-diMe)-Tic-NHMe
CID 11794237
2-[(S)-3-(4-Hydroxy-2,6-dimethyl-phenyl)-2-methylamino-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid amide
CID 44336096

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide (CID 22086527) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccc(O)cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide?
The InChIKey is STKPVWRYHIYNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N3O2/c28-26(29,30)20-14-18(15-21(16-20)27(31,32)33)17-34-25(38)24(19-6-8-23(37)9-7-19)36-12-10-35(11-13-36)22-4-2-1-3-5-22/h6-9,14-16,22,24,37H,1-5,10-13,17H2,(H,34,38).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide has a molecular weight of 543.55 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 22086527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).