1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C17H24Cl2F4N2O — CID 171284101

IUPAC1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(OC(F)(F)F)cc1[C@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C17H22F4N2O.2ClH/c18-15-6-5-13(24-17(19,20)21)11-14(15)16(12-3-1-2-4-12)23-9-7-22-8-10-23;;/h5-6,11-12,16,22H,1-4,7-10H2;2*1H/t16-;;/m0../s1
InChIKeyHKDNQHKPLORYGY-SQKCAUCHSA-N
MW419.29 g/mol
LogP4.70
Rot. Bonds4

About 1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171284101) has the molecular formula C17H24Cl2F4N2O and a molecular weight of 419.29 g/mol. Its IUPAC name is 1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171284101
Molecular FormulaC17H24Cl2F4N2O
Molecular Weight419.29 g/mol
Exact Mass418.12
IUPAC Name1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(OC(F)(F)F)cc1[C@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C17H22F4N2O.2ClH/c18-15-6-5-13(24-17(19,20)21)11-14(15)16(12-3-1-2-4-12)23-9-7-22-8-10-23;;/h5-6,11-12,16,22H,1-4,7-10H2;2*1H/t16-;;/m0../s1
InChIKeyHKDNQHKPLORYGY-SQKCAUCHSA-N
XLogP4.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296721
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171178149
1-[(R)-cyclopropyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296719
1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171284104
1-[(R)-cyclohexyl-(2-fluoro-5-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171292805
1-[(R)-cyclohexyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171171221
1-[(R)-cyclopentyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171170921
1-[(S)-cyclohexyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279205
1-[(S)-(5-chloro-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171275461
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171292751
1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296970
1-[(R)-cyclobutyl-(2,5-difluorophenyl)methyl]piperazine;dihydrochloride
CID 171289675

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171284101) is 1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(OC(F)(F)F)cc1[C@H](C1CCCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is HKDNQHKPLORYGY-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H22F4N2O.2ClH/c18-15-6-5-13(24-17(19,20)21)11-14(15)16(12-3-1-2-4-12)23-9-7-22-8-10-23;;/h5-6,11-12,16,22H,1-4,7-10H2;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 419.29 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).