1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine

C31H36F4N4O2 — CID 123186700

IUPAC1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCC(F)c1cc(CN2CCNCC2)ccc1Oc1ccc(Oc2ccc(CN3CCNCC3)cc2C(F)(F)F)cc1
InChIInChI=1S/C31H36F4N4O2/c1-22(32)27-18-23(20-38-14-10-36-11-15-38)2-8-29(27)40-25-4-6-26(7-5-25)41-30-9-3-24(19-28(30)31(33,34)35)21-39-16-12-37-13-17-39/h2-9,18-19,22,36-37H,10-17,20-21H2,1H3
InChIKeyCYXBMIRWODASBQ-UHFFFAOYSA-N
MW572.65 g/mol
LogP6.13
Rot. Bonds9

About 1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine

1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 123186700) has the molecular formula C31H36F4N4O2 and a molecular weight of 572.65 g/mol. Its IUPAC name is 1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID123186700
Molecular FormulaC31H36F4N4O2
Molecular Weight572.65 g/mol
Exact Mass572.28
IUPAC Name1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCC(F)c1cc(CN2CCNCC2)ccc1Oc1ccc(Oc2ccc(CN3CCNCC3)cc2C(F)(F)F)cc1
InChIInChI=1S/C31H36F4N4O2/c1-22(32)27-18-23(20-38-14-10-36-11-15-38)2-8-29(27)40-25-4-6-26(7-5-25)41-30-9-3-24(19-28(30)31(33,34)35)21-39-16-12-37-13-17-39/h2-9,18-19,22,36-37H,10-17,20-21H2,1H3
InChIKeyCYXBMIRWODASBQ-UHFFFAOYSA-N
XLogP6.13
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-[4-[2-(2-fluoropropan-2-yl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 143935232
1-[(3-tert-butyl-4-propan-2-yloxyphenyl)methyl]piperazine
CID 82263845
tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 174629991
1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 138985666
1-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine
CID 84805335
1-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methyl]piperidine
CID 170587450
1-[(3,4-dicyclopropyloxyphenyl)methyl]piperazine
CID 166799801
1-[[4,5-dimethoxy-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 117489558
5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide
CID 151099376
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906729
1-[(4-methoxy-3-propoxyphenyl)methyl]piperazine
CID 39364163

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine (CID 123186700) is 1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine is CC(F)c1cc(CN2CCNCC2)ccc1Oc1ccc(Oc2ccc(CN3CCNCC3)cc2C(F)(F)F)cc1.
What is the InChIKey of 1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is CYXBMIRWODASBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4N4O2/c1-22(32)27-18-23(20-38-14-10-36-11-15-38)2-8-29(27)40-25-4-6-26(7-5-25)41-30-9-3-24(19-28(30)31(33,34)35)21-39-16-12-37-13-17-39/h2-9,18-19,22,36-37H,10-17,20-21H2,1H3.
What are the key properties of 1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine?
1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 572.65 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 123186700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).