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

C38H32F9N5O4 — CID 87475042

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

N-[6-[1-methyl-2-[3-methyl-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-2,4-bis(trifluoromethyl)benzamide (PubChem CID 87475042) has the molecular formula C38H32F9N5O4 and a molecular weight of 793.69 g/mol. Its IUPAC name is N-[6-[1-methyl-2-[3-methyl-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-2,4-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-[1-methyl-2-[3-methyl-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-2,4-bis(trifluoromethyl)benzamide
• PubChem CID: 87475042
• Molecular Formula: C38H32F9N5O4
• Molecular Weight: 793.69 g/mol
• Exact Mass: 793.23
• IUPAC Name: N-[6-[1-methyl-2-[3-methyl-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-2,4-bis(trifluoromethyl)benzamide
• SMILES: CC1CN(C(=O)c2cc3ccc(Oc4ccc(NC(=O)c5ccc(C(F)(F)F)cc5C(F)(F)F)cn4)cc3n2C)CCN1Cc1ccc(OCC(F)(F)F)cc1
• InChI: InChI=1S/C38H32F9N5O4/c1-22-19-52(14-13-51(22)20-23-3-8-27(9-4-23)55-21-36(39,40)41)35(54)32-15-24-5-10-28(17-31(24)50(32)2)56-33-12-7-26(18-48-33)49-34(53)29-11-6-25(37(42,43)44)16-30(29)38(45,46)47/h3-12,15-18,22H,13-14,19-21H2,1-2H3,(H,49,53)
• InChIKey: JWRXBQJLVZIZBF-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.69
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[6-[1-methyl-2-[3-methyl-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-2,4-bis(trifluoromethyl)benzamide (CID 87475042) is N-[6-[1-methyl-2-[3-methyl-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-2,4-bis(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[6-[1-methyl-2-[3-methyl-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-2,4-bis(trifluoromethyl)benzamide is CC1CN(C(=O)c2cc3ccc(Oc4ccc(NC(=O)c5ccc(C(F)(F)F)cc5C(F)(F)F)cn4)cc3n2C)CCN1Cc1ccc(OCC(F)(F)F)cc1.

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

The InChIKey is JWRXBQJLVZIZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F9N5O4/c1-22-19-52(14-13-51(22)20-23-3-8-27(9-4-23)55-21-36(39,40)41)35(54)32-15-24-5-10-28(17-31(24)50(32)2)56-33-12-7-26(18-48-33)49-34(53)29-11-6-25(37(42,43)44)16-30(29)38(45,46)47/h3-12,15-18,22H,13-14,19-21H2,1-2H3,(H,49,53).

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

N-[6-[1-methyl-2-[3-methyl-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-2,4-bis(trifluoromethyl)benzamide has a molecular weight of 793.69 g/mol, XLogP of 8.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-methyl-2-[3-methyl-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-2,4-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87475042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).