2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride

C28H40ClF3N6O — CID 142778255

IUPAC2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride
SMILESCC(C)N1CCN(c2c(C=O)ccc(CNc3ccc(C(F)(F)F)cn3)c2N2CCN(C(C)C)CC2)CC1.Cl
InChIInChI=1S/C28H39F3N6O.ClH/c1-20(2)34-9-13-36(14-10-34)26-22(17-32-25-8-7-24(18-33-25)28(29,30)31)5-6-23(19-38)27(26)37-15-11-35(12-16-37)21(3)4;/h5-8,18-21H,9-17H2,1-4H3,(H,32,33);1H
InChIKeySFJXYSLNQLOWQN-UHFFFAOYSA-N
MW569.12 g/mol
LogP5.01
Rot. Bonds8

About 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride

2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride (PubChem CID 142778255) has the molecular formula C28H40ClF3N6O and a molecular weight of 569.12 g/mol. Its IUPAC name is 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride
PubChem CID142778255
Molecular FormulaC28H40ClF3N6O
Molecular Weight569.12 g/mol
Exact Mass568.29
IUPAC Name2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride
SMILESCC(C)N1CCN(c2c(C=O)ccc(CNc3ccc(C(F)(F)F)cn3)c2N2CCN(C(C)C)CC2)CC1.Cl
InChIInChI=1S/C28H39F3N6O.ClH/c1-20(2)34-9-13-36(14-10-34)26-22(17-32-25-8-7-24(18-33-25)28(29,30)31)5-6-23(19-38)27(26)37-15-11-35(12-16-37)21(3)4;/h5-8,18-21H,9-17H2,1-4H3,(H,32,33);1H
InChIKeySFJXYSLNQLOWQN-UHFFFAOYSA-N
XLogP5.01
TPSA54.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.12
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride?
The IUPAC name of 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride (CID 142778255) is 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride.
What is the SMILES notation for 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride?
The canonical SMILES for 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride is CC(C)N1CCN(c2c(C=O)ccc(CNc3ccc(C(F)(F)F)cn3)c2N2CCN(C(C)C)CC2)CC1.Cl.
What is the InChIKey of 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride?
The InChIKey is SFJXYSLNQLOWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N6O.ClH/c1-20(2)34-9-13-36(14-10-34)26-22(17-32-25-8-7-24(18-33-25)28(29,30)31)5-6-23(19-38)27(26)37-15-11-35(12-16-37)21(3)4;/h5-8,18-21H,9-17H2,1-4H3,(H,32,33);1H.
What are the key properties of 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride?
2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride has a molecular weight of 569.12 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzaldehyde;hydrochloride is sourced from PubChem (CID 142778255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).