2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(4-morpholin-4-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

C25H35F3N4O4 — CID 89098430

IUPAC2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(4-morpholin-4-ylcyclohexyl)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(N2CCOCC2)CC1
InChIInChI=1S/C25H35F3N4O4/c1-15(2)19-12-20(22(34)13-21(19)33)16(3)32(23(29)24(35)30-14-25(26,27)28)18-6-4-17(5-7-18)31-8-10-36-11-9-31/h12-13,15,17-18,29,33-34H,3-11,14H2,1-2H3,(H,30,35)/b29-23+
InChIKeyPNLIIJRWOCKAGD-BYNJWEBRSA-N
MW512.57 g/mol
LogP3.79
Rot. Bonds6

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

2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(4-morpholin-4-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 89098430) has the molecular formula C25H35F3N4O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(4-morpholin-4-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(4-morpholin-4-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID89098430
Molecular FormulaC25H35F3N4O4
Molecular Weight512.57 g/mol
Exact Mass512.26
IUPAC Name2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(4-morpholin-4-ylcyclohexyl)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(N2CCOCC2)CC1
InChIInChI=1S/C25H35F3N4O4/c1-15(2)19-12-20(22(34)13-21(19)33)16(3)32(23(29)24(35)30-14-25(26,27)28)18-6-4-17(5-7-18)31-8-10-36-11-9-31/h12-13,15,17-18,29,33-34H,3-11,14H2,1-2H3,(H,30,35)/b29-23+
InChIKeyPNLIIJRWOCKAGD-BYNJWEBRSA-N
XLogP3.79
TPSA109.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.79
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-morpholin-4-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(4-morpholin-4-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (CID 89098430) is 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(4-morpholin-4-ylcyclohexyl)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-morpholin-4-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(4-morpholin-4-ylcyclohexyl)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(N2CCOCC2)CC1.
What is the InChIKey of 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(4-morpholin-4-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is PNLIIJRWOCKAGD-BYNJWEBRSA-N. The full InChI is InChI=1S/C25H35F3N4O4/c1-15(2)19-12-20(22(34)13-21(19)33)16(3)32(23(29)24(35)30-14-25(26,27)28)18-6-4-17(5-7-18)31-8-10-36-11-9-31/h12-13,15,17-18,29,33-34H,3-11,14H2,1-2H3,(H,30,35)/b29-23+.
What are the key properties of 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(4-morpholin-4-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(4-morpholin-4-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 512.57 g/mol, XLogP of 3.79, 6 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-morpholin-4-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 89098430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).