1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid

C27H34F3N5O5 — CID 143939895

IUPAC1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid
SMILES[H]/N=C(\C(=O)NCC(F)(F)F)N(c1ccc(CN2CCC(C(=O)O)CC2)cc1)C(N)c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C27H34F3N5O5/c1-15(2)19-11-20(22(37)12-21(19)36)23(31)35(24(32)25(38)33-14-27(28,29)30)18-5-3-16(4-6-18)13-34-9-7-17(8-10-34)26(39)40/h3-6,11-12,15,17,23,32,36-37H,7-10,13-14,31H2,1-2H3,(H,33,38)(H,39,40)/b32-24+
InChIKeySYIQOWJNQSRPAB-FEZSWGLMSA-N
MW565.59 g/mol
LogP3.64
Rot. Bonds8

About 1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid

1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 143939895) has the molecular formula C27H34F3N5O5 and a molecular weight of 565.59 g/mol. Its IUPAC name is 1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID143939895
Molecular FormulaC27H34F3N5O5
Molecular Weight565.59 g/mol
Exact Mass565.25
IUPAC Name1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid
SMILES[H]/N=C(\C(=O)NCC(F)(F)F)N(c1ccc(CN2CCC(C(=O)O)CC2)cc1)C(N)c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C27H34F3N5O5/c1-15(2)19-11-20(22(37)12-21(19)36)23(31)35(24(32)25(38)33-14-27(28,29)30)18-5-3-16(4-6-18)13-34-9-7-17(8-10-34)26(39)40/h3-6,11-12,15,17,23,32,36-37H,7-10,13-14,31H2,1-2H3,(H,33,38)(H,39,40)/b32-24+
InChIKeySYIQOWJNQSRPAB-FEZSWGLMSA-N
XLogP3.64
TPSA163.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 53.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxoethanimidamide
CID 89098324
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-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide
CID 89098339
N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide
CID 89098340
2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 89098356
(2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide
CID 89098408
2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide
CID 89098440
2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 89098442
N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide
CID 89098443
2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide
CID 90898707
2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide
CID 90933019
2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide
CID 90977547

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid (CID 143939895) is 1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid is [H]/N=C(\C(=O)NCC(F)(F)F)N(c1ccc(CN2CCC(C(=O)O)CC2)cc1)C(N)c1cc(C(C)C)c(O)cc1O.
What is the InChIKey of 1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is SYIQOWJNQSRPAB-FEZSWGLMSA-N. The full InChI is InChI=1S/C27H34F3N5O5/c1-15(2)19-11-20(22(37)12-21(19)36)23(31)35(24(32)25(38)33-14-27(28,29)30)18-5-3-16(4-6-18)13-34-9-7-17(8-10-34)26(39)40/h3-6,11-12,15,17,23,32,36-37H,7-10,13-14,31H2,1-2H3,(H,33,38)(H,39,40)/b32-24+.
What are the key properties of 1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 565.59 g/mol, XLogP of 3.64, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 143939895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).