3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid

C28H32F3N5O4 — CID 118721000

IUPAC3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3cccc(C(N)=O)c3)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N5O2.C2HF3O2/c27-15-18-9-11-19(12-10-18)26(33)31-22(13-17-5-2-1-3-6-17)25-29-16-23(30-25)20-7-4-8-21(14-20)24(28)32;3-2(4,5)1(6)7/h1-8,14,16,18-19,22H,9-13,15,27H2,(H2,28,32)(H,29,30)(H,31,33);(H,6,7)/t18?,19?,22-;/m0./s1
InChIKeyOIBNJVRCTCTXOL-AUCSZFARSA-N
MW559.59 g/mol
LogP3.97
Rot. Bonds8

About 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid

3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 118721000) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID118721000
Molecular FormulaC28H32F3N5O4
Molecular Weight559.59 g/mol
Exact Mass559.24
IUPAC Name3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3cccc(C(N)=O)c3)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N5O2.C2HF3O2/c27-15-18-9-11-19(12-10-18)26(33)31-22(13-17-5-2-1-3-6-17)25-29-16-23(30-25)20-7-4-8-21(14-20)24(28)32;3-2(4,5)1(6)7/h1-8,14,16,18-19,22H,9-13,15,27H2,(H2,28,32)(H,29,30)(H,31,33);(H,6,7)/t18?,19?,22-;/m0./s1
InChIKeyOIBNJVRCTCTXOL-AUCSZFARSA-N
XLogP3.97
TPSA164.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid (CID 118721000) is 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid is NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3cccc(C(N)=O)c3)[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is OIBNJVRCTCTXOL-AUCSZFARSA-N. The full InChI is InChI=1S/C26H31N5O2.C2HF3O2/c27-15-18-9-11-19(12-10-18)26(33)31-22(13-17-5-2-1-3-6-17)25-29-16-23(30-25)20-7-4-8-21(14-20)24(28)32;3-2(4,5)1(6)7/h1-8,14,16,18-19,22H,9-13,15,27H2,(H2,28,32)(H,29,30)(H,31,33);(H,6,7)/t18?,19?,22-;/m0./s1.
What are the key properties of 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid?
3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 559.59 g/mol, XLogP of 3.97, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118721000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).