(2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine

C17H22Cl2F2N2 — CID 170433872

IUPAC(2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine
SMILESC[C@@H]1CN[C@@H](C)CN1C(c1ccc(Cl)c(Cl)c1)C1CC(F)(F)C1
InChIInChI=1S/C17H22Cl2F2N2/c1-10-9-23(11(2)8-22-10)16(13-6-17(20,21)7-13)12-3-4-14(18)15(19)5-12/h3-5,10-11,13,16,22H,6-9H2,1-2H3/t10-,11+,16?/m0/s1
InChIKeyYDAZUISNMFWVDI-BBXPGFNESA-N
MW363.28 g/mol
LogP4.76
Rot. Bonds3

About (2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine

(2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine (PubChem CID 170433872) has the molecular formula C17H22Cl2F2N2 and a molecular weight of 363.28 g/mol. Its IUPAC name is (2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine.

Molecular Properties

Compound Name(2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine
PubChem CID170433872
Molecular FormulaC17H22Cl2F2N2
Molecular Weight363.28 g/mol
Exact Mass362.11
IUPAC Name(2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine
SMILESC[C@@H]1CN[C@@H](C)CN1C(c1ccc(Cl)c(Cl)c1)C1CC(F)(F)C1
InChIInChI=1S/C17H22Cl2F2N2/c1-10-9-23(11(2)8-22-10)16(13-6-17(20,21)7-13)12-3-4-14(18)15(19)5-12/h3-5,10-11,13,16,22H,6-9H2,1-2H3/t10-,11+,16?/m0/s1
InChIKeyYDAZUISNMFWVDI-BBXPGFNESA-N
XLogP4.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine
CID 170433548
tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445595
1-(3,4-dichlorophenyl)-2,5-dimethylpiperazine
CID 11565136
2,5-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 64978991
[6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine
CID 170615287
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazine
CID 64979578
1-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpiperazine
CID 64979644
propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate
CID 156538836
(2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 170433724
1-[1-(4-ethoxyphenyl)ethyl]-2,5-dimethylpiperazine
CID 64979677
2-(3,4-dichlorophenyl)-N,N-diethyl-2-(3-methylpiperazin-1-yl)ethanamine
CID 83978693
1-(dicyclopropylmethyl)-2,5-dimethylpiperazine
CID 64937752

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine?
The IUPAC name of (2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine (CID 170433872) is (2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine.
What is the SMILES notation for (2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine?
The canonical SMILES for (2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine is C[C@@H]1CN[C@@H](C)CN1C(c1ccc(Cl)c(Cl)c1)C1CC(F)(F)C1.
What is the InChIKey of (2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine?
The InChIKey is YDAZUISNMFWVDI-BBXPGFNESA-N. The full InChI is InChI=1S/C17H22Cl2F2N2/c1-10-9-23(11(2)8-22-10)16(13-6-17(20,21)7-13)12-3-4-14(18)15(19)5-12/h3-5,10-11,13,16,22H,6-9H2,1-2H3/t10-,11+,16?/m0/s1.
What are the key properties of (2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine?
(2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine has a molecular weight of 363.28 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine is sourced from PubChem (CID 170433872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).