[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate

C22H25ClF3N3O3 — CID 67282602

IUPAC[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
SMILESCOc1ccc(N2CCN(CCC(OC(N)=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H25ClF3N3O3/c1-31-17-5-3-16(4-6-17)29-12-10-28(11-13-29)9-8-20(32-21(27)30)15-2-7-19(23)18(14-15)22(24,25)26/h2-7,14,20H,8-13H2,1H3,(H2,27,30)
InChIKeyGJZITRVWUYLPCS-UHFFFAOYSA-N
MW471.91 g/mol
LogP4.72
Rot. Bonds7

About [1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate

[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate (PubChem CID 67282602) has the molecular formula C22H25ClF3N3O3 and a molecular weight of 471.91 g/mol. Its IUPAC name is [1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate.

Molecular Properties

Compound Name[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
PubChem CID67282602
Molecular FormulaC22H25ClF3N3O3
Molecular Weight471.91 g/mol
Exact Mass471.15
IUPAC Name[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
SMILESCOc1ccc(N2CCN(CCC(OC(N)=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H25ClF3N3O3/c1-31-17-5-3-16(4-6-17)29-12-10-28(11-13-29)9-8-20(32-21(27)30)15-2-7-19(23)18(14-15)22(24,25)26/h2-7,14,20H,8-13H2,1H3,(H2,27,30)
InChIKeyGJZITRVWUYLPCS-UHFFFAOYSA-N
XLogP4.72
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
The IUPAC name of [1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate (CID 67282602) is [1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate.
What is the SMILES notation for [1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
The canonical SMILES for [1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate is COc1ccc(N2CCN(CCC(OC(N)=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of [1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
The InChIKey is GJZITRVWUYLPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O3/c1-31-17-5-3-16(4-6-17)29-12-10-28(11-13-29)9-8-20(32-21(27)30)15-2-7-19(23)18(14-15)22(24,25)26/h2-7,14,20H,8-13H2,1H3,(H2,27,30).
What are the key properties of [1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate has a molecular weight of 471.91 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate is sourced from PubChem (CID 67282602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).