N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C22H23ClF3N3O3 — CID 52543700

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23ClF3N3O3/c23-18-12-15(13-19-20(18)32-11-10-31-19)4-5-27-21(30)29-8-6-28(7-9-29)17-3-1-2-16(14-17)22(24,25)26/h1-3,12-14H,4-11H2,(H,27,30)
InChIKeyBQZSGTJNXKVZDZ-UHFFFAOYSA-N
MW469.89 g/mol
LogP4.20
Rot. Bonds4

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 52543700) has the molecular formula C22H23ClF3N3O3 and a molecular weight of 469.89 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID52543700
Molecular FormulaC22H23ClF3N3O3
Molecular Weight469.89 g/mol
Exact Mass469.14
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23ClF3N3O3/c23-18-12-15(13-19-20(18)32-11-10-31-19)4-5-27-21(30)29-8-6-28(7-9-29)17-3-1-2-16(14-17)22(24,25)26/h1-3,12-14H,4-11H2,(H,27,30)
InChIKeyBQZSGTJNXKVZDZ-UHFFFAOYSA-N
XLogP4.20
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride
CID 22163785
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 30297825
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38332211
4-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide
CID 27537143
(3aR,7aS)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 167943199
N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 112806983
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 134037611
N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38336448
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 55472858
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38151808
N-[(1-phenylcyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46699763
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 52543700) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(NCCc1cc(Cl)c2c(c1)OCCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is BQZSGTJNXKVZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O3/c23-18-12-15(13-19-20(18)32-11-10-31-19)4-5-27-21(30)29-8-6-28(7-9-29)17-3-1-2-16(14-17)22(24,25)26/h1-3,12-14H,4-11H2,(H,27,30).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 469.89 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 52543700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).