ethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate

C20H22F3N3O2 — CID 118727057

IUPACethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H22F3N3O2/c1-2-28-19(27)24-16-5-9-18(10-6-16)26-13-11-25(12-14-26)17-7-3-15(4-8-17)20(21,22)23/h3-10H,2,11-14H2,1H3,(H,24,27)
InChIKeyUKOSJIAVBOOJJT-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.60
Rot. Bonds4

About ethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate

ethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate (PubChem CID 118727057) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is ethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate
PubChem CID118727057
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Nameethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H22F3N3O2/c1-2-28-19(27)24-16-5-9-18(10-6-16)26-13-11-25(12-14-26)17-7-3-15(4-8-17)20(21,22)23/h3-10H,2,11-14H2,1H3,(H,24,27)
InChIKeyUKOSJIAVBOOJJT-UHFFFAOYSA-N
XLogP4.60
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

CID 121892
CID 121892
CID 118396004
CID 118396004
CID 138711318
CID 138711318
CID 156015287
CID 156015287
CID 2099416
CID 2099416
CID 719559
CID 719559
CID 1253511
CID 1253511
CID 53317169
CID 53317169
CID 53318454
CID 53318454
CID 53319786
CID 53319786
CID 53321084
CID 53321084
CID 53325043
CID 53325043

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate (CID 118727057) is ethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate is CCOC(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of ethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate?
The InChIKey is UKOSJIAVBOOJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-2-28-19(27)24-16-5-9-18(10-6-16)26-13-11-25(12-14-26)17-7-3-15(4-8-17)20(21,22)23/h3-10H,2,11-14H2,1H3,(H,24,27).
What are the key properties of ethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate?
ethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate has a molecular weight of 393.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate is sourced from PubChem (CID 118727057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).