3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C29H26F6N6O — CID 118499080

About 3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 118499080) has the molecular formula C29H26F6N6O and a molecular weight of 588.56 g/mol. Its IUPAC name is 3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• PubChem CID: 118499080
• Molecular Formula: C29H26F6N6O
• Molecular Weight: 588.56 g/mol
• Exact Mass: 588.21
• IUPAC Name: 3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(Oc5nccc(C(F)(F)F)n5)c(C(F)(F)F)c4)CC3)c2c1
• InChI: InChI=1S/C29H26F6N6O/c30-28(31,32)23-16-21(5-7-25(23)42-27-37-9-8-26(39-27)29(33,34)35)41-13-11-40(12-14-41)10-2-1-3-20-18-38-24-6-4-19(17-36)15-22(20)24/h4-9,15-16,18,38H,1-3,10-14H2
• InChIKey: YWYMMQIKFRVACO-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 81.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.56
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The IUPAC name of 3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 118499080) is 3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

What is the SMILES notation for 3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The canonical SMILES for 3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(Oc5nccc(C(F)(F)F)n5)c(C(F)(F)F)c4)CC3)c2c1.

What is the InChIKey of 3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The InChIKey is YWYMMQIKFRVACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N6O/c30-28(31,32)23-16-21(5-7-25(23)42-27-37-9-8-26(39-27)29(33,34)35)41-13-11-40(12-14-41)10-2-1-3-20-18-38-24-6-4-19(17-36)15-22(20)24/h4-9,15-16,18,38H,1-3,10-14H2.

What are the key properties of 3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 588.56 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 118499080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).