(3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H13F3N4O5 — CID 120950683

IUPAC(3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H13F3N4O5/c17-16(18,19)11-7-22(6-10(11)15(25)26)14(24)9-1-2-12(13(5-9)23(27)28)21-4-3-20-8-21/h1-5,8,10-11H,6-7H2,(H,25,26)/t10-,11-/m1/s1
InChIKeyFIPYDACXZNGNOA-GHMZBOCLSA-N
MW398.30 g/mol
LogP2.12
Rot. Bonds4

About (3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950683) has the molecular formula C16H13F3N4O5 and a molecular weight of 398.30 g/mol. Its IUPAC name is (3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950683
Molecular FormulaC16H13F3N4O5
Molecular Weight398.30 g/mol
Exact Mass398.08
IUPAC Name(3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H13F3N4O5/c17-16(18,19)11-7-22(6-10(11)15(25)26)14(24)9-1-2-12(13(5-9)23(27)28)21-4-3-20-8-21/h1-5,8,10-11H,6-7H2,(H,25,26)/t10-,11-/m1/s1
InChIKeyFIPYDACXZNGNOA-GHMZBOCLSA-N
XLogP2.12
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 110878686
[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119520295
[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754
[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 39717748
(3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063720
(4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55877791
2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 7996631
(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918386
(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882
N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60512004
(4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 39290287

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950683) is (3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FIPYDACXZNGNOA-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H13F3N4O5/c17-16(18,19)11-7-22(6-10(11)15(25)26)14(24)9-1-2-12(13(5-9)23(27)28)21-4-3-20-8-21/h1-5,8,10-11H,6-7H2,(H,25,26)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 398.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).