2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine

C30H33F7N4 — CID 10210397

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine

2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine (PubChem CID 10210397) has the molecular formula C30H33F7N4 and a molecular weight of 582.61 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
• PubChem CID: 10210397
• Molecular Formula: C30H33F7N4
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.26
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
• SMILES: Cc1cc(F)ccc1-c1cc(N2CCN(C)CC2)ncc1CNCC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H33F7N4/c1-19-11-24(31)5-6-25(19)26-15-27(41-9-7-40(4)8-10-41)39-17-20(26)16-38-18-28(2,3)21-12-22(29(32,33)34)14-23(13-21)30(35,36)37/h5-6,11-15,17,38H,7-10,16,18H2,1-4H3
• InChIKey: PYLSCPBRXPELCF-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine (CID 10210397) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine is Cc1cc(F)ccc1-c1cc(N2CCN(C)CC2)ncc1CNCC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine?

The InChIKey is PYLSCPBRXPELCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F7N4/c1-19-11-24(31)5-6-25(19)26-15-27(41-9-7-40(4)8-10-41)39-17-20(26)16-38-18-28(2,3)21-12-22(29(32,33)34)14-23(13-21)30(35,36)37/h5-6,11-15,17,38H,7-10,16,18H2,1-4H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine has a molecular weight of 582.61 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 10210397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).