(3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol

C21H32F2N2O2 — CID 143037709

IUPAC(3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol
SMILESC[C@@H]1CCC(O)(C(CN2CCN(C)CC2)c2cccc(OC(C)(F)F)c2)C1
InChIInChI=1S/C21H32F2N2O2/c1-16-7-8-21(26,14-16)19(15-25-11-9-24(3)10-12-25)17-5-4-6-18(13-17)27-20(2,22)23/h4-6,13,16,19,26H,7-12,14-15H2,1-3H3/t16-,19?,21?/m1/s1
InChIKeyHBMODTSQQARIIU-YLZJTPGZSA-N
MW382.50 g/mol
LogP3.56
Rot. Bonds6

About (3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol

(3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol (PubChem CID 143037709) has the molecular formula C21H32F2N2O2 and a molecular weight of 382.50 g/mol. Its IUPAC name is (3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol.

Molecular Properties

Compound Name(3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol
PubChem CID143037709
Molecular FormulaC21H32F2N2O2
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name(3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol
SMILESC[C@@H]1CCC(O)(C(CN2CCN(C)CC2)c2cccc(OC(C)(F)F)c2)C1
InChIInChI=1S/C21H32F2N2O2/c1-16-7-8-21(26,14-16)19(15-25-11-9-24(3)10-12-25)17-5-4-6-18(13-17)27-20(2,22)23/h4-6,13,16,19,26H,7-12,14-15H2,1-3H3/t16-,19?,21?/m1/s1
InChIKeyHBMODTSQQARIIU-YLZJTPGZSA-N
XLogP3.56
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol with MolForge

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Related Compounds

4-methyl-1-[1-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 143036918
(3R)-3-methyl-1-[(1R)-3-(4-piperidin-1-ylpiperidin-1-yl)-1-[3-(trifluoromethoxy)phenyl]propyl]cyclopentan-1-ol
CID 143037697
1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853169
ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 143036937
1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride
CID 68853180
1-[(1S)-2-[(3R)-3-ethyl-4-methylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853712
1-[2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 59701268
1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 174520237
4-tert-butyl-1-[2-(4-methylpiperazin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol
CID 11269823
1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
CID 68855618
2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 59701308
1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride
CID 68854149

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol?
The IUPAC name of (3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol (CID 143037709) is (3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol.
What is the SMILES notation for (3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol?
The canonical SMILES for (3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol is C[C@@H]1CCC(O)(C(CN2CCN(C)CC2)c2cccc(OC(C)(F)F)c2)C1.
What is the InChIKey of (3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol?
The InChIKey is HBMODTSQQARIIU-YLZJTPGZSA-N. The full InChI is InChI=1S/C21H32F2N2O2/c1-16-7-8-21(26,14-16)19(15-25-11-9-24(3)10-12-25)17-5-4-6-18(13-17)27-20(2,22)23/h4-6,13,16,19,26H,7-12,14-15H2,1-3H3/t16-,19?,21?/m1/s1.
What are the key properties of (3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol?
(3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol has a molecular weight of 382.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol is sourced from PubChem (CID 143037709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).