N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide

C27H36F3N5O — CID 91380543

About N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide

N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide (PubChem CID 91380543) has the molecular formula C27H36F3N5O and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide
• PubChem CID: 91380543
• Molecular Formula: C27H36F3N5O
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.29
• IUPAC Name: N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide
• SMILES: Cc1cccc(C(=O)NCC2CC2CN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1C
• InChI: InChI=1S/C27H36F3N5O/c1-17-7-6-8-21(18(17)2)24(36)31-15-19-13-20(19)16-34-9-11-35(12-10-34)23-14-22(27(28,29)30)32-25(33-23)26(3,4)5/h6-8,14,19-20H,9-13,15-16H2,1-5H3,(H,31,36)
• InChIKey: SPOWSIOORDVHEH-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide?

The IUPAC name of N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide (CID 91380543) is N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide.

What is the SMILES notation for N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide?

The canonical SMILES for N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)NCC2CC2CN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1C.

What is the InChIKey of N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide?

The InChIKey is SPOWSIOORDVHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O/c1-17-7-6-8-21(18(17)2)24(36)31-15-19-13-20(19)16-34-9-11-35(12-10-34)23-14-22(27(28,29)30)32-25(33-23)26(3,4)5/h6-8,14,19-20H,9-13,15-16H2,1-5H3,(H,31,36).

What are the key properties of N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide?

N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide has a molecular weight of 503.61 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-2,3-dimethylbenzamide is sourced from PubChem (CID 91380543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).