2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid

C13H13F3N4O3 — CID 54085033

IUPAC2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid
SMILESO=C(NC(NC1=NCCN1)(C(=O)O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H13F3N4O3/c14-13(15,16)12(10(22)23,20-11-17-6-7-18-11)19-9(21)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,19,21)(H,22,23)(H2,17,18,20)
InChIKeyMPVVTPUNMVVOCR-UHFFFAOYSA-N
MW330.27 g/mol
LogP0.31
Rot. Bonds4

About 2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid

2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid (PubChem CID 54085033) has the molecular formula C13H13F3N4O3 and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid
PubChem CID54085033
Molecular FormulaC13H13F3N4O3
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC Name2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid
SMILESO=C(NC(NC1=NCCN1)(C(=O)O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H13F3N4O3/c14-13(15,16)12(10(22)23,20-11-17-6-7-18-11)19-9(21)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,19,21)(H,22,23)(H2,17,18,20)
InChIKeyMPVVTPUNMVVOCR-UHFFFAOYSA-N
XLogP0.31
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
CID 1046762
1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 24800853
N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide
CID 10353883
2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795990
N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
CID 2817597
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
N-[2-[(2-chloro-3-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
CID 4242902
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
N-(trifluoromethylcarbamoyl)benzamide
CID 154349389
3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate
CID 139056648
N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
CID 3823783
4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid
CID 20981126

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid (CID 54085033) is 2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid is O=C(NC(NC1=NCCN1)(C(=O)O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid?
The InChIKey is MPVVTPUNMVVOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3/c14-13(15,16)12(10(22)23,20-11-17-6-7-18-11)19-9(21)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,19,21)(H,22,23)(H2,17,18,20).
What are the key properties of 2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid?
2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid has a molecular weight of 330.27 g/mol, XLogP of 0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 54085033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).