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

C24H36F3N5O3 — CID 90974501

IUPAC2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
SMILES[H]/N=C(\C(=O)NCC(F)(F)F)N(C1CCC(N2CCCC2)CC1)C(N)c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C24H36F3N5O3/c1-14(2)17-11-18(20(34)12-19(17)33)21(28)32(22(29)23(35)30-13-24(25,26)27)16-7-5-15(6-8-16)31-9-3-4-10-31/h11-12,14-16,21,29,33-34H,3-10,13,28H2,1-2H3,(H,30,35)/b29-22+
InChIKeyABVXSSJZVAQRFE-QUPMIFSKSA-N
MW499.58 g/mol
LogP3.54
Rot. Bonds6

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

2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 90974501) has the molecular formula C24H36F3N5O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID90974501
Molecular FormulaC24H36F3N5O3
Molecular Weight499.58 g/mol
Exact Mass499.28
IUPAC Name2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
SMILES[H]/N=C(\C(=O)NCC(F)(F)F)N(C1CCC(N2CCCC2)CC1)C(N)c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C24H36F3N5O3/c1-14(2)17-11-18(20(34)12-19(17)33)21(28)32(22(29)23(35)30-13-24(25,26)27)16-7-5-15(6-8-16)31-9-3-4-10-31/h11-12,14-16,21,29,33-34H,3-10,13,28H2,1-2H3,(H,30,35)/b29-22+
InChIKeyABVXSSJZVAQRFE-QUPMIFSKSA-N
XLogP3.54
TPSA125.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Related Compounds

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
2-[1-(2,4-Dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide
CID 89098401
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
2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 90915476
2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 91164727
2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 91419804
2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-morpholin-4-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397364
2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397365
2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(thian-4-yl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397367
2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397412
2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397415
2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397448

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (CID 90974501) is 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is [H]/N=C(\C(=O)NCC(F)(F)F)N(C1CCC(N2CCCC2)CC1)C(N)c1cc(C(C)C)c(O)cc1O.
What is the InChIKey of 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ABVXSSJZVAQRFE-QUPMIFSKSA-N. The full InChI is InChI=1S/C24H36F3N5O3/c1-14(2)17-11-18(20(34)12-19(17)33)21(28)32(22(29)23(35)30-13-24(25,26)27)16-7-5-15(6-8-16)31-9-3-4-10-31/h11-12,14-16,21,29,33-34H,3-10,13,28H2,1-2H3,(H,30,35)/b29-22+.
What are the key properties of 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 499.58 g/mol, XLogP of 3.54, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 90974501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).