1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine

C23H20ClF4N3 — CID 70113335

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine
SMILESFc1ccc(-c2cncc(CN3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)c2)cc1
InChIInChI=1S/C23H20ClF4N3/c24-22-6-5-20(12-21(22)23(26,27)28)31-9-7-30(8-10-31)15-16-11-18(14-29-13-16)17-1-3-19(25)4-2-17/h1-6,11-14H,7-10,15H2
InChIKeyXBTHHMWDEWIPMV-UHFFFAOYSA-N
MW449.88 g/mol
LogP5.88
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine

1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine (PubChem CID 70113335) has the molecular formula C23H20ClF4N3 and a molecular weight of 449.88 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine
PubChem CID70113335
Molecular FormulaC23H20ClF4N3
Molecular Weight449.88 g/mol
Exact Mass449.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine
SMILESFc1ccc(-c2cncc(CN3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)c2)cc1
InChIInChI=1S/C23H20ClF4N3/c24-22-6-5-20(12-21(22)23(26,27)28)31-9-7-30(8-10-31)15-16-11-18(14-29-13-16)17-1-3-19(25)4-2-17/h1-6,11-14H,7-10,15H2
InChIKeyXBTHHMWDEWIPMV-UHFFFAOYSA-N
XLogP5.88
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.88
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol
CID 21186130
1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenylpiperazine
CID 21186124
1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
CID 134445527
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 10158744
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 5090907
1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride
CID 162329357
1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine
CID 22762695
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine;yttrium
CID 58356862
1-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine
CID 14097041
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195
4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile
CID 71417524

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine (CID 70113335) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine is Fc1ccc(-c2cncc(CN3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)c2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine?
The InChIKey is XBTHHMWDEWIPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4N3/c24-22-6-5-20(12-21(22)23(26,27)28)31-9-7-30(8-10-31)15-16-11-18(14-29-13-16)17-1-3-19(25)4-2-17/h1-6,11-14H,7-10,15H2.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine?
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine has a molecular weight of 449.88 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine is sourced from PubChem (CID 70113335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).