1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine

C17H24F2N2O — CID 171167774

IUPAC1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(F)c([C@H](C2CCCC2)N2CCNCC2)c1F
InChIInChI=1S/C17H24F2N2O/c1-22-14-7-6-13(18)15(16(14)19)17(12-4-2-3-5-12)21-10-8-20-9-11-21/h6-7,12,17,20H,2-5,8-11H2,1H3/t17-/m0/s1
InChIKeyOXJMANIUVLBPMC-KRWDZBQOSA-N
MW310.39 g/mol
LogP3.11
Rot. Bonds4

About 1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine

1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine (PubChem CID 171167774) has the molecular formula C17H24F2N2O and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine
PubChem CID171167774
Molecular FormulaC17H24F2N2O
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(F)c([C@H](C2CCCC2)N2CCNCC2)c1F
InChIInChI=1S/C17H24F2N2O/c1-22-14-7-6-13(18)15(16(14)19)17(12-4-2-3-5-12)21-10-8-20-9-11-21/h6-7,12,17,20H,2-5,8-11H2,1H3/t17-/m0/s1
InChIKeyOXJMANIUVLBPMC-KRWDZBQOSA-N
XLogP3.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-cyclopentyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171170017
1-[(S)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171166678
1-[(R)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171171848
1-[(S)-cyclohexyl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171164678
1-[(R)-cyclohexyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;dihydrochloride
CID 171293020
1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171277670
1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171277699
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclohexylmethyl]piperazine
CID 171171500
1-[(S)-cyclopropyl-(2-fluoro-6-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171280765
1-[(S)-cyclopentyl-(4-fluoro-3-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171164961
1-[(R)-(2-chloro-6-fluoro-3-methylphenyl)-cyclopentylmethyl]piperazine
CID 171171851
1-[(R)-cyclohexyl-(3-fluoro-4-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171287647

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine (CID 171167774) is 1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine is COc1ccc(F)c([C@H](C2CCCC2)N2CCNCC2)c1F.
What is the InChIKey of 1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine?
The InChIKey is OXJMANIUVLBPMC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24F2N2O/c1-22-14-7-6-13(18)15(16(14)19)17(12-4-2-3-5-12)21-10-8-20-9-11-21/h6-7,12,17,20H,2-5,8-11H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine?
1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine has a molecular weight of 310.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 171167774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).