2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

C27H40F3N5O3 — CID 89098326

IUPAC2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
SMILES[H]/N=C(\C(=O)NCC(F)(F)F)N(C(=C)c1cc(C(C)C)c(O)cc1O)C1CCC(N2CCN(CC)CC2)CC1
InChIInChI=1S/C27H40F3N5O3/c1-5-33-10-12-34(13-11-33)19-6-8-20(9-7-19)35(25(31)26(38)32-16-27(28,29)30)18(4)22-14-21(17(2)3)23(36)15-24(22)37/h14-15,17,19-20,31,36-37H,4-13,16H2,1-3H3,(H,32,38)/b31-25+
InChIKeyYCLJIAAQZMUCSL-QCKNELIISA-N
MW539.64 g/mol
LogP4.10
Rot. Bonds7

About 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 89098326) has the molecular formula C27H40F3N5O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID89098326
Molecular FormulaC27H40F3N5O3
Molecular Weight539.64 g/mol
Exact Mass539.31
IUPAC Name2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
SMILES[H]/N=C(\C(=O)NCC(F)(F)F)N(C(=C)c1cc(C(C)C)c(O)cc1O)C1CCC(N2CCN(CC)CC2)CC1
InChIInChI=1S/C27H40F3N5O3/c1-5-33-10-12-34(13-11-33)19-6-8-20(9-7-19)35(25(31)26(38)32-16-27(28,29)30)18(4)22-14-21(17(2)3)23(36)15-24(22)37/h14-15,17,19-20,31,36-37H,4-13,16H2,1-3H3,(H,32,38)/b31-25+
InChIKeyYCLJIAAQZMUCSL-QCKNELIISA-N
XLogP4.10
TPSA103.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (CID 89098326) is 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is [H]/N=C(\C(=O)NCC(F)(F)F)N(C(=C)c1cc(C(C)C)c(O)cc1O)C1CCC(N2CCN(CC)CC2)CC1.
What is the InChIKey of 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is YCLJIAAQZMUCSL-QCKNELIISA-N. The full InChI is InChI=1S/C27H40F3N5O3/c1-5-33-10-12-34(13-11-33)19-6-8-20(9-7-19)35(25(31)26(38)32-16-27(28,29)30)18(4)22-14-21(17(2)3)23(36)15-24(22)37/h14-15,17,19-20,31,36-37H,4-13,16H2,1-3H3,(H,32,38)/b31-25+.
What are the key properties of 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 539.64 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 89098326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).