N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine

C29H31ClF7N7O — CID 162250393

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine (PubChem CID 162250393) has the molecular formula C29H31ClF7N7O and a molecular weight of 662.05 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine
• PubChem CID: 162250393
• Molecular Formula: C29H31ClF7N7O
• Molecular Weight: 662.05 g/mol
• Exact Mass: 661.22
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine
• SMILES: C1CNCCN1.CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cnc(N2CCNCC2)nc1-c1ccc(F)cc1Cl
• InChI: InChI=1S/C25H21ClF7N5O.C4H10N2/c1-37(13-14-8-15(24(28,29)30)10-16(9-14)25(31,32)33)22(39)19-12-35-23(38-6-4-34-5-7-38)36-21(19)18-3-2-17(27)11-20(18)26;1-2-6-4-3-5-1/h2-3,8-12,34H,4-7,13H2,1H3;5-6H,1-4H2
• InChIKey: ZXXGKXQKBVBLFY-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 85.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.05
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine (CID 162250393) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine is C1CNCCN1.CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cnc(N2CCNCC2)nc1-c1ccc(F)cc1Cl.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine?

The InChIKey is ZXXGKXQKBVBLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF7N5O.C4H10N2/c1-37(13-14-8-15(24(28,29)30)10-16(9-14)25(31,32)33)22(39)19-12-35-23(38-6-4-34-5-7-38)36-21(19)18-3-2-17(27)11-20(18)26;1-2-6-4-3-5-1/h2-3,8-12,34H,4-7,13H2,1H3;5-6H,1-4H2.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine has a molecular weight of 662.05 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine is sourced from PubChem (CID 162250393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).