N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide

C32H32F3N5O3S — CID 162604894

About N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 162604894) has the molecular formula C32H32F3N5O3S and a molecular weight of 623.70 g/mol. Its IUPAC name is N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 162604894
• Molecular Formula: C32H32F3N5O3S
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.22
• IUPAC Name: N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CCNCCC(C)S(=O)(=O)c1ccc(Nc2ncc(/C=C/c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cn2)cc1
• InChI: InChI=1S/C32H32F3N5O3S/c1-3-36-17-16-22(2)44(42,43)29-14-12-27(13-15-29)40-31-37-20-24(21-38-31)11-10-23-6-4-9-28(18-23)39-30(41)25-7-5-8-26(19-25)32(33,34)35/h4-15,18-22,36H,3,16-17H2,1-2H3,(H,39,41)(H,37,38,40)/b11-10+
• InChIKey: JHNQPRNXAUCENQ-ZHACJKMWSA-N
• XLogP: 6.82
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide (CID 162604894) is N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide is CCNCCC(C)S(=O)(=O)c1ccc(Nc2ncc(/C=C/c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cn2)cc1.

What is the InChIKey of N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is JHNQPRNXAUCENQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C32H32F3N5O3S/c1-3-36-17-16-22(2)44(42,43)29-14-12-27(13-15-29)40-31-37-20-24(21-38-31)11-10-23-6-4-9-28(18-23)39-30(41)25-7-5-8-26(19-25)32(33,34)35/h4-15,18-22,36H,3,16-17H2,1-2H3,(H,39,41)(H,37,38,40)/b11-10+.

What are the key properties of N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 623.70 g/mol, XLogP of 6.82, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162604894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).