N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide

C21H25F3N6O3 — CID 59421758

IUPACN-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(CC2CC2)c(C(=O)NCCNC2CC2)n1
InChIInChI=1S/C21H25F3N6O3/c22-21(23,24)33-16-7-5-15(6-8-16)27-20(32)29-17-12-30(11-13-1-2-13)18(28-17)19(31)26-10-9-25-14-3-4-14/h5-8,12-14,25H,1-4,9-11H2,(H,26,31)(H2,27,29,32)
InChIKeyFMGACSPSFXQHTM-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.32
Rot. Bonds10

About N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide

N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide (PubChem CID 59421758) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
PubChem CID59421758
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC NameN-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(CC2CC2)c(C(=O)NCCNC2CC2)n1
InChIInChI=1S/C21H25F3N6O3/c22-21(23,24)33-16-7-5-15(6-8-16)27-20(32)29-17-12-30(11-13-1-2-13)18(28-17)19(31)26-10-9-25-14-3-4-14/h5-8,12-14,25H,1-4,9-11H2,(H,26,31)(H2,27,29,32)
InChIKeyFMGACSPSFXQHTM-UHFFFAOYSA-N
XLogP3.32
TPSA109.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421757
1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421929
1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid
CID 59421771
(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid
CID 87406998
N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421857
ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate
CID 70857464
1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421830
1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421833
2-(cyclopropylmethylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60842957
[1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazol-2-yl] formate
CID 90816637
1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565176
1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59763872

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The IUPAC name of N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide (CID 59421758) is N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The canonical SMILES for N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(CC2CC2)c(C(=O)NCCNC2CC2)n1.
What is the InChIKey of N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The InChIKey is FMGACSPSFXQHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O3/c22-21(23,24)33-16-7-5-15(6-8-16)27-20(32)29-17-12-30(11-13-1-2-13)18(28-17)19(31)26-10-9-25-14-3-4-14/h5-8,12-14,25H,1-4,9-11H2,(H,26,31)(H2,27,29,32).
What are the key properties of N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 3.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 59421758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).