3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid

C21H21F3N2O4 — CID 118078327

IUPAC3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESNC1(C#Cc2cccc(C(=O)O)c2-n2cccc2)CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O2.C2HF3O2/c20-19(10-2-1-3-11-19)12-9-15-7-6-8-16(18(22)23)17(15)21-13-4-5-14-21;3-2(4,5)1(6)7/h4-8,13-14H,1-3,10-11,20H2,(H,22,23);(H,6,7)
InChIKeyDZNSZANJMUTIIK-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.82
Rot. Bonds2

About 3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid

3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 118078327) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID118078327
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESNC1(C#Cc2cccc(C(=O)O)c2-n2cccc2)CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O2.C2HF3O2/c20-19(10-2-1-3-11-19)12-9-15-7-6-8-16(18(22)23)17(15)21-13-4-5-14-21;3-2(4,5)1(6)7/h4-8,13-14H,1-3,10-11,20H2,(H,22,23);(H,6,7)
InChIKeyDZNSZANJMUTIIK-UHFFFAOYSA-N
XLogP3.82
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078058
3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078053
3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078397
3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 91758764
3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 141455288
3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid
CID 118078108
3-fluoro-2-piperidin-1-ylbenzoic acid
CID 62649816
3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 166723929
3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 122599169
2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid
CID 118078232
2-aminobenzoic acid;1-aminocyclohexane-1-carboxylic acid
CID 68655079
2-[1-(1-fluoroethyl)cyclopentyl]benzoic acid
CID 84727333

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid (CID 118078327) is 3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid is NC1(C#Cc2cccc(C(=O)O)c2-n2cccc2)CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DZNSZANJMUTIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2.C2HF3O2/c20-19(10-2-1-3-11-19)12-9-15-7-6-8-16(18(22)23)17(15)21-13-4-5-14-21;3-2(4,5)1(6)7/h4-8,13-14H,1-3,10-11,20H2,(H,22,23);(H,6,7).
What are the key properties of 3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid?
3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 422.40 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118078327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).