2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate

C26H35F3N2O2 — CID 10624007

IUPAC2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCN1CCN(c4cccc(C(F)(F)F)c4)CC1)(C3)C2
InChIInChI=1S/C26H35F3N2O2/c1-24-13-19-11-20(14-24)16-25(15-19,18-24)17-23(32)33-10-9-30-5-7-31(8-6-30)22-4-2-3-21(12-22)26(27,28)29/h2-4,12,19-20H,5-11,13-18H2,1H3/t19-,20+,24?,25?
InChIKeyWHJGZMIDZXOJQM-KVEMZPMDSA-N
MW464.57 g/mol
LogP5.37
Rot. Bonds6

About 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate (PubChem CID 10624007) has the molecular formula C26H35F3N2O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
PubChem CID10624007
Molecular FormulaC26H35F3N2O2
Molecular Weight464.57 g/mol
Exact Mass464.27
IUPAC Name2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCN1CCN(c4cccc(C(F)(F)F)c4)CC1)(C3)C2
InChIInChI=1S/C26H35F3N2O2/c1-24-13-19-11-20(14-24)16-25(15-19,18-24)17-23(32)33-10-9-30-5-7-31(8-6-30)22-4-2-3-21(12-22)26(27,28)29/h2-4,12,19-20H,5-11,13-18H2,1H3/t19-,20+,24?,25?
InChIKeyWHJGZMIDZXOJQM-KVEMZPMDSA-N
XLogP5.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]oxy-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 145981256
Frabuprofen hydrochloride
CID 204090
Frabuprofen
CID 204091
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
CID 45262413
3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride
CID 45262422
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
CID 45262430
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45265265
[(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70681994
methyl (1S,4aR,5S,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 70688372
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-[4-(4-methylphenyl)piperazin-1-yl]acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 70692562
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 70694612
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 168281399

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
The IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate (CID 10624007) is 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate is CC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCN1CCN(c4cccc(C(F)(F)F)c4)CC1)(C3)C2.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
The InChIKey is WHJGZMIDZXOJQM-KVEMZPMDSA-N. The full InChI is InChI=1S/C26H35F3N2O2/c1-24-13-19-11-20(14-24)16-25(15-19,18-24)17-23(32)33-10-9-30-5-7-31(8-6-30)22-4-2-3-21(12-22)26(27,28)29/h2-4,12,19-20H,5-11,13-18H2,1H3/t19-,20+,24?,25?.
What are the key properties of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate has a molecular weight of 464.57 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate is sourced from PubChem (CID 10624007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).