N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride

C23H32Cl2F3N3O — CID 18995771

IUPACN-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)C12CC3CC(CC1C3)C2
InChIInChI=1S/C23H30F3N3O.2ClH/c24-23(25,26)18-2-1-3-20(13-18)29-8-6-28(7-9-29)5-4-27-21(30)22-14-16-10-17(15-22)12-19(22)11-16;;/h1-3,13,16-17,19H,4-12,14-15H2,(H,27,30);2*1H
InChIKeyJGEUGVCIOKREJJ-UHFFFAOYSA-N
MW494.43 g/mol
LogP4.61
Rot. Bonds5

About N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride

N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride (PubChem CID 18995771) has the molecular formula C23H32Cl2F3N3O and a molecular weight of 494.43 g/mol. Its IUPAC name is N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
PubChem CID18995771
Molecular FormulaC23H32Cl2F3N3O
Molecular Weight494.43 g/mol
Exact Mass493.19
IUPAC NameN-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)C12CC3CC(CC1C3)C2
InChIInChI=1S/C23H30F3N3O.2ClH/c24-23(25,26)18-2-1-3-20(13-18)29-8-6-28(7-9-29)5-4-27-21(30)22-14-16-10-17(15-22)12-19(22)11-16;;/h1-3,13,16-17,19H,4-12,14-15H2,(H,27,30);2*1H
InChIKeyJGEUGVCIOKREJJ-UHFFFAOYSA-N
XLogP4.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
The IUPAC name of N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride (CID 18995771) is N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)C12CC3CC(CC1C3)C2.
What is the InChIKey of N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
The InChIKey is JGEUGVCIOKREJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O.2ClH/c24-23(25,26)18-2-1-3-20(13-18)29-8-6-28(7-9-29)5-4-27-21(30)22-14-16-10-17(15-22)12-19(22)11-16;;/h1-3,13,16-17,19H,4-12,14-15H2,(H,27,30);2*1H.
What are the key properties of N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride has a molecular weight of 494.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride is sourced from PubChem (CID 18995771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).