N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

C76H74F3N3O3 — CID 147395807

About N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 147395807) has the molecular formula C76H74F3N3O3 and a molecular weight of 1134.44 g/mol. Its IUPAC name is N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
• PubChem CID: 147395807
• Molecular Formula: C76H74F3N3O3
• Molecular Weight: 1134.44 g/mol
• Exact Mass: 1133.57
• IUPAC Name: N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc(CC)c(-c6c(CC)c7c(c8cc(C(F)(F)F)ccc68)OC(c6ccccc6)(c6ccc(N8CCN(c9ccc(O)cc9)CC8)cc6)C=C7)c5)cc4)cc3)cc2)CC1
• InChI: InChI=1S/C76H74F3N3O3/c1-4-7-9-12-51-15-17-53(18-16-51)54-20-22-55(23-21-54)56-24-26-58(27-25-56)74(84)80-63-34-29-57(30-35-63)59-28-19-52(5-2)70(49-59)72-67(6-3)69-43-44-75(60-13-10-8-11-14-60,85-73(69)71-50-62(76(77,78)79)33-42-68(71)72)61-31-36-64(37-32-61)81-45-47-82(48-46-81)65-38-40-66(83)41-39-65/h8,10-11,13-14,19-44,49-51,53,83H,4-7,9,12,15-18,45-48H2,1-3H3,(H,80,84)
• InChIKey: DNTNKGJJDUITGR-UHFFFAOYSA-N
• XLogP: 19.47
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.44
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The IUPAC name of N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 147395807) is N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

What is the SMILES notation for N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The canonical SMILES for N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc(CC)c(-c6c(CC)c7c(c8cc(C(F)(F)F)ccc68)OC(c6ccccc6)(c6ccc(N8CCN(c9ccc(O)cc9)CC8)cc6)C=C7)c5)cc4)cc3)cc2)CC1.

What is the InChIKey of N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The InChIKey is DNTNKGJJDUITGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H74F3N3O3/c1-4-7-9-12-51-15-17-53(18-16-51)54-20-22-55(23-21-54)56-24-26-58(27-25-56)74(84)80-63-34-29-57(30-35-63)59-28-19-52(5-2)70(49-59)72-67(6-3)69-43-44-75(60-13-10-8-11-14-60,85-73(69)71-50-62(76(77,78)79)33-42-68(71)72)61-31-36-64(37-32-61)81-45-47-82(48-46-81)65-38-40-66(83)41-39-65/h8,10-11,13-14,19-44,49-51,53,83H,4-7,9,12,15-18,45-48H2,1-3H3,(H,80,84).

What are the key properties of N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 1134.44 g/mol, XLogP of 19.47, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-ethyl-3-[5-ethyl-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-9-(trifluoromethyl)benzo[h]chromen-6-yl]phenyl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 147395807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).