2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate

C27H26ClF3N2O2 — CID 6735781

IUPAC2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
SMILESO=C(OCCc1ccccc1C(F)(F)F)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H26ClF3N2O2/c28-23-12-10-22(11-13-23)25(21-7-2-1-3-8-21)32-15-17-33(18-16-32)26(34)35-19-14-20-6-4-5-9-24(20)27(29,30)31/h1-13,25H,14-19H2
InChIKeyBDKXFFMORXYONK-UHFFFAOYSA-N
MW502.96 g/mol
LogP6.45
Rot. Bonds6

About 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate

2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate (PubChem CID 6735781) has the molecular formula C27H26ClF3N2O2 and a molecular weight of 502.96 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
PubChem CID6735781
Molecular FormulaC27H26ClF3N2O2
Molecular Weight502.96 g/mol
Exact Mass502.16
IUPAC Name2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
SMILESO=C(OCCc1ccccc1C(F)(F)F)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H26ClF3N2O2/c28-23-12-10-22(11-13-23)25(21-7-2-1-3-8-21)32-15-17-33(18-16-32)26(34)35-19-14-20-6-4-5-9-24(20)27(29,30)31/h1-13,25H,14-19H2
InChIKeyBDKXFFMORXYONK-UHFFFAOYSA-N
XLogP6.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.96
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

JW651, >=98% (Hplc)
CID 71656315
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 71656797
Ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
CID 12799015
2,2-Difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
CID 6733891
2-[2-(Trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 6734998
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate
CID 11364383
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate
CID 11455126
[1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate
CID 11752955
methyl N-[(4-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 57499812
tert-butyl N-benzyl-N-[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323475
1-Fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 69499493
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)propyl] N,N-dimethylcarbamate
CID 69545122

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate (CID 6735781) is 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate is O=C(OCCc1ccccc1C(F)(F)F)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The InChIKey is BDKXFFMORXYONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O2/c28-23-12-10-22(11-13-23)25(21-7-2-1-3-8-21)32-15-17-33(18-16-32)26(34)35-19-14-20-6-4-5-9-24(20)27(29,30)31/h1-13,25H,14-19H2.
What are the key properties of 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate has a molecular weight of 502.96 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 6735781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).