1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine

C19H21ClF3N3O — CID 23542054

IUPAC1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)n3)CC2)cc1C
InChIInChI=1S/C19H21ClF3N3O/c1-13-11-14(3-5-16(13)27-2)12-25-7-9-26(10-8-25)17-6-4-15(20)18(24-17)19(21,22)23/h3-6,11H,7-10,12H2,1-2H3
InChIKeyHIWWKQBNNZAALR-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.39
Rot. Bonds4

About 1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine

1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine (PubChem CID 23542054) has the molecular formula C19H21ClF3N3O and a molecular weight of 399.84 g/mol. Its IUPAC name is 1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine
PubChem CID23542054
Molecular FormulaC19H21ClF3N3O
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)n3)CC2)cc1C
InChIInChI=1S/C19H21ClF3N3O/c1-13-11-14(3-5-16(13)27-2)12-25-7-9-26(10-8-25)17-6-4-15(20)18(24-17)19(21,22)23/h3-6,11H,7-10,12H2,1-2H3
InChIKeyHIWWKQBNNZAALR-UHFFFAOYSA-N
XLogP4.39
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[5-chloro-4-[6-[[4-(trifluoromethoxy)phenyl]methylamino]pyridin-2-yl]pyridin-2-yl]cyclohexane-1,4-diamine
CID 68405528
4-N-[5-chloro-4-[6-[[4-(difluoromethoxy)phenyl]methylamino]pyridin-2-yl]pyridin-2-yl]cyclohexane-1,4-diamine
CID 68405530
N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4,6-trimethylphenoxy)pyridin-2-amine
CID 134155149
N'-(5-chloro-2-pyridinyl)-N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylethane-1,2-diamine
CID 155517226
N'-(5-chloro-2-pyridinyl)-N'-[(4-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 155529034
1-[(3,5-Dimethyl-4-methoxyphenyl)methyl]-4-(2-pyridinyl)piperazine
CID 455372
2-[4-(5-Chloro-2-methoxybenzyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 665454
4-(4-Methoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 2985091
4-(4-chlorophenyl)-2-ethyl-6-[[4-(trifluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134791727
1-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-4-[(2,2-dimethylchroman-6-yl)methyl]piperazine
CID 2812410
4-(2-Methoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 1873115
4-Methoxy-1-[2-piperidyl-6-(trifluoromethyl)pyrimidin-4-yl]benzene
CID 3496919

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine?
The IUPAC name of 1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine (CID 23542054) is 1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine is COc1ccc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)n3)CC2)cc1C.
What is the InChIKey of 1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine?
The InChIKey is HIWWKQBNNZAALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O/c1-13-11-14(3-5-16(13)27-2)12-25-7-9-26(10-8-25)17-6-4-15(20)18(24-17)19(21,22)23/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine?
1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine has a molecular weight of 399.84 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine is sourced from PubChem (CID 23542054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).