(1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid

C19H19F3N4O5 — CID 166254023

IUPAC(1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@H]1[C@@H]2CCN(C(=O)c3cccc(Cn4ccnn4)c3)C[C@@H]21
InChIInChI=1S/C17H18N4O3.C2HF3O2/c22-16(20-6-4-13-14(10-20)15(13)17(23)24)12-3-1-2-11(8-12)9-21-7-5-18-19-21;3-2(4,5)1(6)7/h1-3,5,7-8,13-15H,4,6,9-10H2,(H,23,24);(H,6,7)/t13-,14+,15-;/m1./s1
InChIKeyBCMDKOQXXSMKNX-USAYTKQKSA-N
MW440.38 g/mol
LogP1.75
Rot. Bonds4

About (1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid

(1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 166254023) has the molecular formula C19H19F3N4O5 and a molecular weight of 440.38 g/mol. Its IUPAC name is (1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID166254023
Molecular FormulaC19H19F3N4O5
Molecular Weight440.38 g/mol
Exact Mass440.13
IUPAC Name(1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@H]1[C@@H]2CCN(C(=O)c3cccc(Cn4ccnn4)c3)C[C@@H]21
InChIInChI=1S/C17H18N4O3.C2HF3O2/c22-16(20-6-4-13-14(10-20)15(13)17(23)24)12-3-1-2-11(8-12)9-21-7-5-18-19-21;3-2(4,5)1(6)7/h1-3,5,7-8,13-15H,4,6,9-10H2,(H,23,24);(H,6,7)/t13-,14+,15-;/m1./s1
InChIKeyBCMDKOQXXSMKNX-USAYTKQKSA-N
XLogP1.75
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-pyridin-3-ylpyrrolidin-1-yl)-[3-(triazol-1-ylmethyl)phenyl]methanone
CID 166244720
2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid
CID 95724669
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35762825
[4-(triazol-1-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121151178
3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 155956664
(3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877388
[3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 135115736
N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide
CID 167758104
N-(1,2,3,4-tetrahydronaphthalen-2-yl)-3-(triazol-1-ylmethyl)benzamide
CID 166243873
[3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 166247244
[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 97123851
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119486463

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid (CID 166254023) is (1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@@H]1[C@@H]2CCN(C(=O)c3cccc(Cn4ccnn4)c3)C[C@@H]21.
What is the InChIKey of (1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BCMDKOQXXSMKNX-USAYTKQKSA-N. The full InChI is InChI=1S/C17H18N4O3.C2HF3O2/c22-16(20-6-4-13-14(10-20)15(13)17(23)24)12-3-1-2-11(8-12)9-21-7-5-18-19-21;3-2(4,5)1(6)7/h1-3,5,7-8,13-15H,4,6,9-10H2,(H,23,24);(H,6,7)/t13-,14+,15-;/m1./s1.
What are the key properties of (1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid?
(1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 440.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166254023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).