N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide

C27H28F3N5O2S — CID 42824655

About N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide

N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide (PubChem CID 42824655) has the molecular formula C27H28F3N5O2S and a molecular weight of 543.62 g/mol. Its IUPAC name is N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide
• PubChem CID: 42824655
• Molecular Formula: C27H28F3N5O2S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.19
• IUPAC Name: N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide
• SMILES: COc1ccc(N2CCN(c3cc(C(F)(F)F)nc(SCc4cccc(C(=O)NC5CC5)c4)n3)CC2)cc1
• InChI: InChI=1S/C27H28F3N5O2S/c1-37-22-9-7-21(8-10-22)34-11-13-35(14-12-34)24-16-23(27(28,29)30)32-26(33-24)38-17-18-3-2-4-19(15-18)25(36)31-20-5-6-20/h2-4,7-10,15-16,20H,5-6,11-14,17H2,1H3,(H,31,36)
• InChIKey: GJSQBEVCBBQVRT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide (CID 42824655) is N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide is COc1ccc(N2CCN(c3cc(C(F)(F)F)nc(SCc4cccc(C(=O)NC5CC5)c4)n3)CC2)cc1.

What is the InChIKey of N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

The InChIKey is GJSQBEVCBBQVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2S/c1-37-22-9-7-21(8-10-22)34-11-13-35(14-12-34)24-16-23(27(28,29)30)32-26(33-24)38-17-18-3-2-4-19(15-18)25(36)31-20-5-6-20/h2-4,7-10,15-16,20H,5-6,11-14,17H2,1H3,(H,31,36).

What are the key properties of N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 543.62 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 42824655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).