1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine

C27H32Cl2F6N4 — CID 14097041

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine
SMILESFC(F)(F)c1cc(CN2CCN(CCCN3CCN(Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)ccc1Cl
InChIInChI=1S/C27H32Cl2F6N4/c28-24-4-2-20(16-22(24)26(30,31)32)18-38-12-8-36(9-13-38)6-1-7-37-10-14-39(15-11-37)19-21-3-5-25(29)23(17-21)27(33,34)35/h2-5,16-17H,1,6-15,18-19H2
InChIKeyGIYTZBVAUQWTBN-UHFFFAOYSA-N
MW597.48 g/mol
LogP6.36
Rot. Bonds8

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine (PubChem CID 14097041) has the molecular formula C27H32Cl2F6N4 and a molecular weight of 597.48 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine
PubChem CID14097041
Molecular FormulaC27H32Cl2F6N4
Molecular Weight597.48 g/mol
Exact Mass596.19
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine
SMILESFC(F)(F)c1cc(CN2CCN(CCCN3CCN(Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)ccc1Cl
InChIInChI=1S/C27H32Cl2F6N4/c28-24-4-2-20(16-22(24)26(30,31)32)18-38-12-8-36(9-13-38)6-1-7-37-10-14-39(15-11-37)19-21-3-5-25(29)23(17-21)27(33,34)35/h2-5,16-17H,1,6-15,18-19H2
InChIKeyGIYTZBVAUQWTBN-UHFFFAOYSA-N
XLogP6.36
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.48
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 75439271
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 119034117
1-chloro-4-(iodomethyl)-2-(trifluoromethyl)benzene
CID 89363824
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 10158744
1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97449081
2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043079
1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine
CID 80674464
[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
CID 46633503
1-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716
4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686570
1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 63386669

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine (CID 14097041) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine is FC(F)(F)c1cc(CN2CCN(CCCN3CCN(Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)ccc1Cl.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine?
The InChIKey is GIYTZBVAUQWTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2F6N4/c28-24-4-2-20(16-22(24)26(30,31)32)18-38-12-8-36(9-13-38)6-1-7-37-10-14-39(15-11-37)19-21-3-5-25(29)23(17-21)27(33,34)35/h2-5,16-17H,1,6-15,18-19H2.
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine has a molecular weight of 597.48 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine is sourced from PubChem (CID 14097041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).