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

C23H30F3N3O — CID 15124089

IUPACN-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESO=C(NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)C12CC3CC(CC1C3)C2
InChIInChI=1S/C23H30F3N3O/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)
InChIKeyZAURIJJSGXVGBD-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.77
Rot. Bonds5

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

N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide (PubChem CID 15124089) has the molecular formula C23H30F3N3O and a molecular weight of 421.51 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.

Molecular Properties

Compound NameN-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
PubChem CID15124089
Molecular FormulaC23H30F3N3O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC NameN-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESO=C(NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)C12CC3CC(CC1C3)C2
InChIInChI=1S/C23H30F3N3O/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)
InChIKeyZAURIJJSGXVGBD-UHFFFAOYSA-N
XLogP3.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.77
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?
The IUPAC name of N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide (CID 15124089) is N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide.
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?
The canonical SMILES for N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide is 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?
The InChIKey is ZAURIJJSGXVGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O/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).
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?
N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 3.77, 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 is sourced from PubChem (CID 15124089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).