N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide

C37H36F3N5O4 — CID 68500305

About N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide

N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 68500305) has the molecular formula C37H36F3N5O4 and a molecular weight of 671.72 g/mol. Its IUPAC name is N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 68500305
• Molecular Formula: C37H36F3N5O4
• Molecular Weight: 671.72 g/mol
• Exact Mass: 671.27
• IUPAC Name: N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
• SMILES: CC(C)Oc1ccc(CN2CCN(C(=O)c3cc4cc(Oc5ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cn5)ccc4n3C)CC2)cc1
• InChI: InChI=1S/C37H36F3N5O4/c1-24(2)48-30-11-4-25(5-12-30)23-44-16-18-45(19-17-44)36(47)33-21-27-20-31(13-14-32(27)43(33)3)49-34-15-10-29(22-41-34)42-35(46)26-6-8-28(9-7-26)37(38,39)40/h4-15,20-22,24H,16-19,23H2,1-3H3,(H,42,46)
• InChIKey: XVRIASKEJGAEMY-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.72
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 68500305) is N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide is CC(C)Oc1ccc(CN2CCN(C(=O)c3cc4cc(Oc5ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cn5)ccc4n3C)CC2)cc1.

What is the InChIKey of N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?

The InChIKey is XVRIASKEJGAEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N5O4/c1-24(2)48-30-11-4-25(5-12-30)23-44-16-18-45(19-17-44)36(47)33-21-27-20-31(13-14-32(27)43(33)3)49-34-15-10-29(22-41-34)42-35(46)26-6-8-28(9-7-26)37(38,39)40/h4-15,20-22,24H,16-19,23H2,1-3H3,(H,42,46).

What are the key properties of N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?

N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 671.72 g/mol, XLogP of 7.38, 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-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 68500305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).