N-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide

C19H25F3N4O7 — CID 3854656

IUPACN-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESNC(=O)CCCNC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C19H25F3N4O7/c20-19(21,22)33-11-5-3-10(4-6-11)25-17(31)26-12-8-18(32,9-13(27)15(12)29)16(30)24-7-1-2-14(23)28/h3-6,12-13,15,27,29,32H,1-2,7-9H2,(H2,23,28)(H,24,30)(H2,25,26,31)
InChIKeyBXJLSNJJOJSSQQ-UHFFFAOYSA-N
MW478.42 g/mol
LogP-0.30
Rot. Bonds8

About N-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide

N-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 3854656) has the molecular formula C19H25F3N4O7 and a molecular weight of 478.42 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
PubChem CID3854656
Molecular FormulaC19H25F3N4O7
Molecular Weight478.42 g/mol
Exact Mass478.17
IUPAC NameN-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESNC(=O)CCCNC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C19H25F3N4O7/c20-19(21,22)33-11-5-3-10(4-6-11)25-17(31)26-12-8-18(32,9-13(27)15(12)29)16(30)24-7-1-2-14(23)28/h3-6,12-13,15,27,29,32H,1-2,7-9H2,(H2,23,28)(H,24,30)(H2,25,26,31)
InChIKeyBXJLSNJJOJSSQQ-UHFFFAOYSA-N
XLogP-0.30
TPSA183.24 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 5-0.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate
CID 7114660
(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134477
(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134483
(1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134494
(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134500
(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134525
(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134536
(1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 11882550
trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide
CID 52943940
(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 11882569
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3416857
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 3604177

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (CID 3854656) is N-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is NC(=O)CCCNC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of N-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is BXJLSNJJOJSSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O7/c20-19(21,22)33-11-5-3-10(4-6-11)25-17(31)26-12-8-18(32,9-13(27)15(12)29)16(30)24-7-1-2-14(23)28/h3-6,12-13,15,27,29,32H,1-2,7-9H2,(H2,23,28)(H,24,30)(H2,25,26,31).
What are the key properties of N-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
N-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 478.42 g/mol, XLogP of -0.30, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 3854656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).