[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide

C52H51F13N6O7 — CID 159170341

About [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (PubChem CID 159170341) has the molecular formula C52H51F13N6O7 and a molecular weight of 1118.99 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
• PubChem CID: 159170341
• Molecular Formula: C52H51F13N6O7
• Molecular Weight: 1118.99 g/mol
• Exact Mass: 1118.36
• IUPAC Name: [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
• SMILES: COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21
• InChI: InChI=1S/C27H25F8N3O4.C25H26F5N3O3/c1-41-11-10-38-14-18(22-21(42-27(33,34)35)5-4-20(29)23(22)38)24(39)37-8-6-16(7-9-37)17-12-15(2-3-19(17)28)13-36-25(40)26(30,31)32;1-35-11-10-33-14-18(22-21(36-25(28,29)30)5-4-20(27)23(22)33)24(34)32-8-6-16(7-9-32)17-12-15(13-31)2-3-19(17)26/h2-5,12,14,16H,6-11,13H2,1H3,(H,36,40);2-5,12,14,16H,6-11,13,31H2,1H3
• InChIKey: KLPKLHAKNFIWAP-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 142.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.99
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?

The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (CID 159170341) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide.

What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?

The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.

What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?

The InChIKey is KLPKLHAKNFIWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F8N3O4.C25H26F5N3O3/c1-41-11-10-38-14-18(22-21(42-27(33,34)35)5-4-20(29)23(22)38)24(39)37-8-6-16(7-9-37)17-12-15(2-3-19(17)28)13-36-25(40)26(30,31)32;1-35-11-10-33-14-18(22-21(36-25(28,29)30)5-4-20(27)23(22)33)24(34)32-8-6-16(7-9-32)17-12-15(13-31)2-3-19(17)26/h2-5,12,14,16H,6-11,13H2,1H3,(H,36,40);2-5,12,14,16H,6-11,13,31H2,1H3.

What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide has a molecular weight of 1118.99 g/mol, XLogP of 10.61, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 159170341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).