1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide

C20H27F3N6O3 — CID 70857458

IUPAC1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide
SMILESCCCCn1cc(NC(=O)Nc2ccc(O)cc2)nc1C(=O)NCCCNCC(F)(F)F
InChIInChI=1S/C20H27F3N6O3/c1-2-3-11-29-12-16(28-19(32)26-14-5-7-15(30)8-6-14)27-17(29)18(31)25-10-4-9-24-13-20(21,22)23/h5-8,12,24,30H,2-4,9-11,13H2,1H3,(H,25,31)(H2,26,28,32)
InChIKeyBNAIVDOCDVWKBQ-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.30
Rot. Bonds11

About 1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide

1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide (PubChem CID 70857458) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide.

Molecular Properties

Compound Name1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide
PubChem CID70857458
Molecular FormulaC20H27F3N6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Name1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide
SMILESCCCCn1cc(NC(=O)Nc2ccc(O)cc2)nc1C(=O)NCCCNCC(F)(F)F
InChIInChI=1S/C20H27F3N6O3/c1-2-3-11-29-12-16(28-19(32)26-14-5-7-15(30)8-6-14)27-17(29)18(31)25-10-4-9-24-13-20(21,22)23/h5-8,12,24,30H,2-4,9-11,13H2,1H3,(H,25,31)(H2,26,28,32)
InChIKeyBNAIVDOCDVWKBQ-UHFFFAOYSA-N
XLogP3.30
TPSA120.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421875
1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421833
1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421929
1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide
CID 143112132
N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421757
N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421758
(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid
CID 87406998
N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 139036224
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid
CID 59421771
1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 141444547
2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate
CID 147965033

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide?
The IUPAC name of 1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide (CID 70857458) is 1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide.
What is the SMILES notation for 1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide?
The canonical SMILES for 1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide is CCCCn1cc(NC(=O)Nc2ccc(O)cc2)nc1C(=O)NCCCNCC(F)(F)F.
What is the InChIKey of 1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide?
The InChIKey is BNAIVDOCDVWKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6O3/c1-2-3-11-29-12-16(28-19(32)26-14-5-7-15(30)8-6-14)27-17(29)18(31)25-10-4-9-24-13-20(21,22)23/h5-8,12,24,30H,2-4,9-11,13H2,1H3,(H,25,31)(H2,26,28,32).
What are the key properties of 1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide?
1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide has a molecular weight of 456.47 g/mol, XLogP of 3.30, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide is sourced from PubChem (CID 70857458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).