[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone

C18H25ClF3N5O — CID 59846025

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone
SMILESCC(C)N1CCN[C@@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1
InChIInChI=1S/C18H25ClF3N5O/c1-12(2)27-4-3-23-15(11-27)17(28)26-7-5-25(6-8-26)16-14(19)9-13(10-24-16)18(20,21)22/h9-10,12,15,23H,3-8,11H2,1-2H3/t15-/m1/s1
InChIKeyMBYYBRMYOKFYPV-OAHLLOKOSA-N
MW419.88 g/mol
LogP2.08
Rot. Bonds3

About [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone (PubChem CID 59846025) has the molecular formula C18H25ClF3N5O and a molecular weight of 419.88 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone
PubChem CID59846025
Molecular FormulaC18H25ClF3N5O
Molecular Weight419.88 g/mol
Exact Mass419.17
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone
SMILESCC(C)N1CCN[C@@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1
InChIInChI=1S/C18H25ClF3N5O/c1-12(2)27-4-3-23-15(11-27)17(28)26-7-5-25(6-8-26)16-14(19)9-13(10-24-16)18(20,21)22/h9-10,12,15,23H,3-8,11H2,1-2H3/t15-/m1/s1
InChIKeyMBYYBRMYOKFYPV-OAHLLOKOSA-N
XLogP2.08
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone (CID 59846025) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone is CC(C)N1CCN[C@@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone?
The InChIKey is MBYYBRMYOKFYPV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25ClF3N5O/c1-12(2)27-4-3-23-15(11-27)17(28)26-7-5-25(6-8-26)16-14(19)9-13(10-24-16)18(20,21)22/h9-10,12,15,23H,3-8,11H2,1-2H3/t15-/m1/s1.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone has a molecular weight of 419.88 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone is sourced from PubChem (CID 59846025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).