N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide

C27H24F7N5O3 — CID 90459712

About N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide

N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide (PubChem CID 90459712) has the molecular formula C27H24F7N5O3 and a molecular weight of 599.51 g/mol. Its IUPAC name is N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide
• PubChem CID: 90459712
• Molecular Formula: C27H24F7N5O3
• Molecular Weight: 599.51 g/mol
• Exact Mass: 599.18
• IUPAC Name: N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide
• SMILES: O=C(CN1CCN(CC(F)(F)F)CC1)Nc1cc(C(=O)Nc2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F
• InChI: InChI=1S/C27H24F7N5O3/c28-20-4-2-1-3-19(20)21-7-6-18(14-35-21)36-25(41)17-5-8-23(42-27(32,33)34)22(13-17)37-24(40)15-38-9-11-39(12-10-38)16-26(29,30)31/h1-8,13-14H,9-12,15-16H2,(H,36,41)(H,37,40)
• InChIKey: JXJVCGNQKUAUGB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide (CID 90459712) is N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide is O=C(CN1CCN(CC(F)(F)F)CC1)Nc1cc(C(=O)Nc2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F.

What is the InChIKey of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide?

The InChIKey is JXJVCGNQKUAUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F7N5O3/c28-20-4-2-1-3-19(20)21-7-6-18(14-35-21)36-25(41)17-5-8-23(42-27(32,33)34)22(13-17)37-24(40)15-38-9-11-39(12-10-38)16-26(29,30)31/h1-8,13-14H,9-12,15-16H2,(H,36,41)(H,37,40).

What are the key properties of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide?

N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 599.51 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 90459712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).