1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C20H21ClF4N2O2 — CID 171283311

IUPAC1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCCOc1c(F)cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1Cl
InChIInChI=1S/C20H21ClF4N2O2/c1-2-28-19-16(21)11-14(12-17(19)22)18(27-9-7-26-8-10-27)13-3-5-15(6-4-13)29-20(23,24)25/h3-6,11-12,18,26H,2,7-10H2,1H3/t18-/m0/s1
InChIKeyYPENYPAGQQNEKL-SFHVURJKSA-N
MW432.85 g/mol
LogP4.77
Rot. Bonds6

About 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171283311) has the molecular formula C20H21ClF4N2O2 and a molecular weight of 432.85 g/mol. Its IUPAC name is 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171283311
Molecular FormulaC20H21ClF4N2O2
Molecular Weight432.85 g/mol
Exact Mass432.12
IUPAC Name1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCCOc1c(F)cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1Cl
InChIInChI=1S/C20H21ClF4N2O2/c1-2-28-19-16(21)11-14(12-17(19)22)18(27-9-7-26-8-10-27)13-3-5-15(6-4-13)29-20(23,24)25/h3-6,11-12,18,26H,2,7-10H2,1H3/t18-/m0/s1
InChIKeyYPENYPAGQQNEKL-SFHVURJKSA-N
XLogP4.77
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171177891
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(5-chloro-2-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171288093
1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171167386
1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171283521
1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280909
2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171291752
1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171288571
1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171274068
1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287926
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275243

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171283311) is 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is CCOc1c(F)cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1Cl.
What is the InChIKey of 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is YPENYPAGQQNEKL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21ClF4N2O2/c1-2-28-19-16(21)11-14(12-17(19)22)18(27-9-7-26-8-10-27)13-3-5-15(6-4-13)29-20(23,24)25/h3-6,11-12,18,26H,2,7-10H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 432.85 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171283311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).