1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride

C16H23Cl2F3N4 — CID 120847374

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
SMILESCl.FC(F)(F)c1cnc(N2CCN(CC3CCNCC3)CC2)c(Cl)c1
InChIInChI=1S/C16H22ClF3N4.ClH/c17-14-9-13(16(18,19)20)10-22-15(14)24-7-5-23(6-8-24)11-12-1-3-21-4-2-12;/h9-10,12,21H,1-8,11H2;1H
InChIKeyLCSSYQSVYHPXJQ-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.30
Rot. Bonds3

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride (PubChem CID 120847374) has the molecular formula C16H23Cl2F3N4 and a molecular weight of 399.29 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
PubChem CID120847374
Molecular FormulaC16H23Cl2F3N4
Molecular Weight399.29 g/mol
Exact Mass398.13
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
SMILESCl.FC(F)(F)c1cnc(N2CCN(CC3CCNCC3)CC2)c(Cl)c1
InChIInChI=1S/C16H22ClF3N4.ClH/c17-14-9-13(16(18,19)20)10-22-15(14)24-7-5-23(6-8-24)11-12-1-3-21-4-2-12;/h9-10,12,21H,1-8,11H2;1H
InChIKeyLCSSYQSVYHPXJQ-UHFFFAOYSA-N
XLogP3.30
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-(piperidin-4-ylmethoxy)-5-(trifluoromethyl)pyridine;hydrochloride
CID 71643509
2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 80669474
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
CID 55064792
(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;hydrochloride
CID 71643949
4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 8908387
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride
CID 119453373
2-[3-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 80673381
(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
CID 68801517
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole
CID 47520892
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 133293899
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119897223
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride (CID 120847374) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride is Cl.FC(F)(F)c1cnc(N2CCN(CC3CCNCC3)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
The InChIKey is LCSSYQSVYHPXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF3N4.ClH/c17-14-9-13(16(18,19)20)10-22-15(14)24-7-5-23(6-8-24)11-12-1-3-21-4-2-12;/h9-10,12,21H,1-8,11H2;1H.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride has a molecular weight of 399.29 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride is sourced from PubChem (CID 120847374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).