3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide

C34H28Cl2F3N5O3 — CID 87472407

About 3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide

3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide (PubChem CID 87472407) has the molecular formula C34H28Cl2F3N5O3 and a molecular weight of 682.53 g/mol. Its IUPAC name is 3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide
• PubChem CID: 87472407
• Molecular Formula: C34H28Cl2F3N5O3
• Molecular Weight: 682.53 g/mol
• Exact Mass: 681.15
• IUPAC Name: 3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide
• SMILES: Cn1c(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc2ccc(Oc3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cn3)cc21
• InChI: InChI=1S/C34H28Cl2F3N5O3/c1-42-29-18-26(47-31-11-8-25(19-40-31)41-32(45)23-5-10-27(35)28(36)16-23)9-4-22(29)17-30(42)33(46)44-14-12-43(13-15-44)20-21-2-6-24(7-3-21)34(37,38)39/h2-11,16-19H,12-15,20H2,1H3,(H,41,45)
• InChIKey: NGQPHBJHCRVYCI-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.53
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide (CID 87472407) is 3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide is Cn1c(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc2ccc(Oc3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cn3)cc21.

What is the InChIKey of 3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide?

The InChIKey is NGQPHBJHCRVYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2F3N5O3/c1-42-29-18-26(47-31-11-8-25(19-40-31)41-32(45)23-5-10-27(35)28(36)16-23)9-4-22(29)17-30(42)33(46)44-14-12-43(13-15-44)20-21-2-6-24(7-3-21)34(37,38)39/h2-11,16-19H,12-15,20H2,1H3,(H,41,45).

What are the key properties of 3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide?

3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide has a molecular weight of 682.53 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide is sourced from PubChem (CID 87472407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).