2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid

C15H16F3N3O5 — CID 119194560

IUPAC2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C15H16F3N3O5/c16-15(17,18)9-1-4-11(12(7-9)21(25)26)19-6-5-13(22)20(8-14(23)24)10-2-3-10/h1,4,7,10,19H,2-3,5-6,8H2,(H,23,24)
InChIKeyMDHZARSERALFME-UHFFFAOYSA-N
MW375.30 g/mol
LogP2.49
Rot. Bonds8

About 2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid

2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid (PubChem CID 119194560) has the molecular formula C15H16F3N3O5 and a molecular weight of 375.30 g/mol. Its IUPAC name is 2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid
PubChem CID119194560
Molecular FormulaC15H16F3N3O5
Molecular Weight375.30 g/mol
Exact Mass375.10
IUPAC Name2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C15H16F3N3O5/c16-15(17,18)9-1-4-11(12(7-9)21(25)26)19-6-5-13(22)20(8-14(23)24)10-2-3-10/h1,4,7,10,19H,2-3,5-6,8H2,(H,23,24)
InChIKeyMDHZARSERALFME-UHFFFAOYSA-N
XLogP2.49
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
CID 56580563
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 25409026
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119654510
N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55405938
N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 46477655
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119615025
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 56512140
1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837614
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide
CID 96510518

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid (CID 119194560) is 2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid is O=C(O)CN(C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid?
The InChIKey is MDHZARSERALFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O5/c16-15(17,18)9-1-4-11(12(7-9)21(25)26)19-6-5-13(22)20(8-14(23)24)10-2-3-10/h1,4,7,10,19H,2-3,5-6,8H2,(H,23,24).
What are the key properties of 2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid?
2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid has a molecular weight of 375.30 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid is sourced from PubChem (CID 119194560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).