5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene

C35H42F4N2OS — CID 142404678

About 5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene

5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene (PubChem CID 142404678) has the molecular formula C35H42F4N2OS and a molecular weight of 614.79 g/mol. Its IUPAC name is 5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene.

Molecular Properties

• Compound Name: 5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene
• PubChem CID: 142404678
• Molecular Formula: C35H42F4N2OS
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.30
• IUPAC Name: 5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene
• SMILES: C=C.C=C(CN(CCC)Sc1c(F)c(F)c(C)c(F)c1F)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C)c(O)c1
• InChI: InChI=1S/C33H38F4N2OS.C2H4/c1-5-17-38(41-33-31(36)29(34)23(4)30(35)32(33)37)19-22(3)39(27-16-11-21(2)28(40)18-27)20-24-12-14-26(15-13-24)25-9-7-6-8-10-25;1-2/h11-16,18,25,40H,3,5-10,17,19-20H2,1-2,4H3;1-2H2
• InChIKey: KWOSXWPQKLYVCZ-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene?

The IUPAC name of 5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene (CID 142404678) is 5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene.

What is the SMILES notation for 5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene?

The canonical SMILES for 5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene is C=C.C=C(CN(CCC)Sc1c(F)c(F)c(C)c(F)c1F)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C)c(O)c1.

What is the InChIKey of 5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene?

The InChIKey is KWOSXWPQKLYVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4N2OS.C2H4/c1-5-17-38(41-33-31(36)29(34)23(4)30(35)32(33)37)19-22(3)39(27-16-11-21(2)28(40)18-27)20-24-12-14-26(15-13-24)25-9-7-6-8-10-25;1-2/h11-16,18,25,40H,3,5-10,17,19-20H2,1-2,4H3;1-2H2.

What are the key properties of 5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene?

5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene has a molecular weight of 614.79 g/mol, XLogP of 10.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-cyclohexylphenyl)methyl-[3-[propyl-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylamino]prop-1-en-2-yl]amino]-2-methylphenol;ethene is sourced from PubChem (CID 142404678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).