[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C17H22ClF3N4O — CID 2766912

IUPAC[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1
InChIInChI=1S/C17H22ClF3N4O/c1-23-6-8-25(9-7-23)16(26)12-2-4-24(5-3-12)15-14(18)10-13(11-22-15)17(19,20)21/h10-12H,2-9H2,1H3
InChIKeyDXEZGUFOUUWUGX-UHFFFAOYSA-N
MW390.84 g/mol
LogP2.74
Rot. Bonds2

About [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 2766912) has the molecular formula C17H22ClF3N4O and a molecular weight of 390.84 g/mol. Its IUPAC name is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID2766912
Molecular FormulaC17H22ClF3N4O
Molecular Weight390.84 g/mol
Exact Mass390.14
IUPAC Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1
InChIInChI=1S/C17H22ClF3N4O/c1-23-6-8-25(9-7-23)16(26)12-2-4-24(5-3-12)15-14(18)10-13(11-22-15)17(19,20)21/h10-12H,2-9H2,1H3
InChIKeyDXEZGUFOUUWUGX-UHFFFAOYSA-N
XLogP2.74
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4(1H,3H)-pyrimidinedione
CID 4309245
1-{4-[4-(3-Chloro-pyridin-2-yl)-piperazin-1-yl]-butyl}-4,4-dimethyl-piperidine-2,6-dione
CID 13771024
2-Chloro-1-(4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)ethan-1-one
CID 735808
2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}-2-methylpropanamide
CID 1478431
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-5-[(dimethylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2767259
N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 2999184
N-(2-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}ethyl)urea
CID 3822186
Ethyl 4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 4024930
N-(tert-butylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 5701540
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-3-pyrrolidinecarbaldehyde O-methyloxime
CID 9625782
1-{4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-2-(methylamino)ethan-1-one hydrochloride
CID 16195952
2-chloro-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}isonicotinamide
CID 24790454

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 2766912) is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1.
What is the InChIKey of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DXEZGUFOUUWUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N4O/c1-23-6-8-25(9-7-23)16(26)12-2-4-24(5-3-12)15-14(18)10-13(11-22-15)17(19,20)21/h10-12H,2-9H2,1H3.
What are the key properties of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 390.84 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 2766912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).