ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide

C32H37F4N5O2 — CID 144640770

About ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide

ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 144640770) has the molecular formula C32H37F4N5O2 and a molecular weight of 599.67 g/mol. Its IUPAC name is ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 144640770
• Molecular Formula: C32H37F4N5O2
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.29
• IUPAC Name: ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide
• SMILES: CC.O=C(CCc1ccc(-c2ccc(NC(=O)C3CC3)nc2)cc1F)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H31F4N5O2.C2H6/c31-26-15-21(22-6-9-27(36-17-22)38-29(41)20-2-3-20)4-1-19(26)7-10-28(40)37-24-8-5-23(25(16-24)30(32,33)34)18-39-13-11-35-12-14-39;1-2/h1,4-6,8-9,15-17,20,35H,2-3,7,10-14,18H2,(H,37,40)(H,36,38,41);1-2H3
• InChIKey: VALYHQWXTMYPOH-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide (CID 144640770) is ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide is CC.O=C(CCc1ccc(-c2ccc(NC(=O)C3CC3)nc2)cc1F)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1.

What is the InChIKey of ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide?

The InChIKey is VALYHQWXTMYPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N5O2.C2H6/c31-26-15-21(22-6-9-27(36-17-22)38-29(41)20-2-3-20)4-1-19(26)7-10-28(40)37-24-8-5-23(25(16-24)30(32,33)34)18-39-13-11-35-12-14-39;1-2/h1,4-6,8-9,15-17,20,35H,2-3,7,10-14,18H2,(H,37,40)(H,36,38,41);1-2H3.

What are the key properties of ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide?

ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 599.67 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 144640770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).