2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide

C29H31F6N5O2 — CID 10232289

About 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide (PubChem CID 10232289) has the molecular formula C29H31F6N5O2 and a molecular weight of 595.59 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide
• PubChem CID: 10232289
• Molecular Formula: C29H31F6N5O2
• Molecular Weight: 595.59 g/mol
• Exact Mass: 595.24
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide
• SMILES: Cc1ccccc1Oc1nc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H31F6N5O2/c1-18-8-6-7-9-23(18)42-24-22(17-36-26(37-24)40-12-10-38(4)11-13-40)39(5)25(41)27(2,3)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h6-9,14-17H,10-13H2,1-5H3
• InChIKey: WQQLAXNHNONZLX-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide (CID 10232289) is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide is Cc1ccccc1Oc1nc(N2CCN(C)CC2)ncc1N(C)C(=O)C(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,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide?

The InChIKey is WQQLAXNHNONZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N5O2/c1-18-8-6-7-9-23(18)42-24-22(17-36-26(37-24)40-12-10-38(4)11-13-40)39(5)25(41)27(2,3)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h6-9,14-17H,10-13H2,1-5H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide has a molecular weight of 595.59 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]propanamide is sourced from PubChem (CID 10232289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).