1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid

C18H18F3N5O3 — CID 24800853

IUPAC1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccccc1)Nc1ccc(NC2=NCCN2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N5O.C2HF3O2/c22-16(20-12-4-2-1-3-5-12)21-14-8-6-13(7-9-14)19-15-17-10-11-18-15;3-2(4,5)1(6)7/h1-9H,10-11H2,(H2,17,18,19)(H2,20,21,22);(H,6,7)
InChIKeyAABBINXXJQWRGP-UHFFFAOYSA-N
MW409.37 g/mol
LogP3.34
Rot. Bonds3

About 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid

1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid (PubChem CID 24800853) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid
PubChem CID24800853
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccccc1)Nc1ccc(NC2=NCCN2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N5O.C2HF3O2/c22-16(20-12-4-2-1-3-5-12)21-14-8-6-13(7-9-14)19-15-17-10-11-18-15;3-2(4,5)1(6)7/h1-9H,10-11H2,(H2,17,18,19)(H2,20,21,22);(H,6,7)
InChIKeyAABBINXXJQWRGP-UHFFFAOYSA-N
XLogP3.34
TPSA114.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;N-phenyl-4,5-dihydro-1H-imidazol-2-amine
CID 90984879
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CID 44531712
4-(4,5-dihydro-1H-imidazol-2-ylamino)benzamide
CID 22245999
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 131880352
1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-phenylurea
CID 66919843
N-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]-2-phenoxyacetamide
CID 11247101
2-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzamide
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N-phenyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamide
CID 173309503
1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[2-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride
CID 131876826
N-(4-methylphenyl)-4,5-dihydro-1H-imidazol-2-amine;hydrochloride
CID 52949076
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
CID 20563379
(3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid (CID 24800853) is 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid is O=C(Nc1ccccc1)Nc1ccc(NC2=NCCN2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid?
The InChIKey is AABBINXXJQWRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O.C2HF3O2/c22-16(20-12-4-2-1-3-5-12)21-14-8-6-13(7-9-14)19-15-17-10-11-18-15;3-2(4,5)1(6)7/h1-9H,10-11H2,(H2,17,18,19)(H2,20,21,22);(H,6,7).
What are the key properties of 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid?
1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid has a molecular weight of 409.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24800853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).