3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate

C27H37F3N2O2 — CID 14373546

IUPAC3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate
SMILESCC12CC3CC(C1)CC(CC(=O)OCCCN1CCN(c4cccc(C(F)(F)F)c4)CC1)(C3)C2
InChIInChI=1S/C27H37F3N2O2/c1-25-14-20-12-21(15-25)17-26(16-20,19-25)18-24(33)34-11-3-6-31-7-9-32(10-8-31)23-5-2-4-22(13-23)27(28,29)30/h2,4-5,13,20-21H,3,6-12,14-19H2,1H3
InChIKeyDHWAOZHGYGOPOW-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.76
Rot. Bonds7

About 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate

3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate (PubChem CID 14373546) has the molecular formula C27H37F3N2O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate
PubChem CID14373546
Molecular FormulaC27H37F3N2O2
Molecular Weight478.60 g/mol
Exact Mass478.28
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate
SMILESCC12CC3CC(C1)CC(CC(=O)OCCCN1CCN(c4cccc(C(F)(F)F)c4)CC1)(C3)C2
InChIInChI=1S/C27H37F3N2O2/c1-25-14-20-12-21(15-25)17-26(16-20,19-25)18-24(33)34-11-3-6-31-7-9-32(10-8-31)23-5-2-4-22(13-23)27(28,29)30/h2,4-5,13,20-21H,3,6-12,14-19H2,1H3
InChIKeyDHWAOZHGYGOPOW-UHFFFAOYSA-N
XLogP5.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-Methyl-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777157
US9802924, Entry 29
CID 86272661
2-[3-[3-Tert-butyl-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777133
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
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45265576
3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
CID 45265592
[(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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate (CID 14373546) is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate is CC12CC3CC(C1)CC(CC(=O)OCCCN1CCN(c4cccc(C(F)(F)F)c4)CC1)(C3)C2.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate?
The InChIKey is DHWAOZHGYGOPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N2O2/c1-25-14-20-12-21(15-25)17-26(16-20,19-25)18-24(33)34-11-3-6-31-7-9-32(10-8-31)23-5-2-4-22(13-23)27(28,29)30/h2,4-5,13,20-21H,3,6-12,14-19H2,1H3.
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate?
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate has a molecular weight of 478.60 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate is sourced from PubChem (CID 14373546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).