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

C30H36F3N5O4 — CID 118720997

IUPAC4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1ccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N5O2.C2HF3O2/c1-33(2)28(35)23-14-12-21(13-15-23)25-18-30-26(31-25)24(16-19-6-4-3-5-7-19)32-27(34)22-10-8-20(17-29)9-11-22;3-2(4,5)1(6)7/h3-7,12-15,18,20,22,24H,8-11,16-17,29H2,1-2H3,(H,30,31)(H,32,34);(H,6,7)/t20?,22?,24-;/m0./s1
InChIKeyFYQXCNURGKPUAC-WWMNFRPASA-N
MW587.64 g/mol
LogP4.58
Rot. Bonds8

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

4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 118720997) has the molecular formula C30H36F3N5O4 and a molecular weight of 587.64 g/mol. Its IUPAC name is 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID118720997
Molecular FormulaC30H36F3N5O4
Molecular Weight587.64 g/mol
Exact Mass587.27
IUPAC Name4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1ccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N5O2.C2HF3O2/c1-33(2)28(35)23-14-12-21(13-15-23)25-18-30-26(31-25)24(16-19-6-4-3-5-7-19)32-27(34)22-10-8-20(17-29)9-11-22;3-2(4,5)1(6)7/h3-7,12-15,18,20,22,24H,8-11,16-17,29H2,1-2H3,(H,30,31)(H,32,34);(H,6,7)/t20?,22?,24-;/m0./s1
InChIKeyFYQXCNURGKPUAC-WWMNFRPASA-N
XLogP4.58
TPSA141.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.64
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid (CID 118720997) is 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)c1ccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FYQXCNURGKPUAC-WWMNFRPASA-N. The full InChI is InChI=1S/C28H35N5O2.C2HF3O2/c1-33(2)28(35)23-14-12-21(13-15-23)25-18-30-26(31-25)24(16-19-6-4-3-5-7-19)32-27(34)22-10-8-20(17-29)9-11-22;3-2(4,5)1(6)7/h3-7,12-15,18,20,22,24H,8-11,16-17,29H2,1-2H3,(H,30,31)(H,32,34);(H,6,7)/t20?,22?,24-;/m0./s1.
What are the key properties of 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid?
4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.64 g/mol, XLogP of 4.58, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118720997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).