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

C29H34F3N5O4 — CID 118720996

IUPAC4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N5O2.C2HF3O2/c1-29-26(33)21-13-11-20(12-14-21)24-17-30-25(31-24)23(15-18-5-3-2-4-6-18)32-27(34)22-9-7-19(16-28)8-10-22;3-2(4,5)1(6)7/h2-6,11-14,17,19,22-23H,7-10,15-16,28H2,1H3,(H,29,33)(H,30,31)(H,32,34);(H,6,7)/t19?,22?,23-;/m0./s1
InChIKeyQOHYPPFPTBEEEU-YMDZBCKOSA-N
MW573.62 g/mol
LogP4.23
Rot. Bonds8

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

4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 118720996) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID118720996
Molecular FormulaC29H34F3N5O4
Molecular Weight573.62 g/mol
Exact Mass573.26
IUPAC Name4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N5O2.C2HF3O2/c1-29-26(33)21-13-11-20(12-14-21)24-17-30-25(31-24)23(15-18-5-3-2-4-6-18)32-27(34)22-9-7-19(16-28)8-10-22;3-2(4,5)1(6)7/h2-6,11-14,17,19,22-23H,7-10,15-16,28H2,1H3,(H,29,33)(H,30,31)(H,32,34);(H,6,7)/t19?,22?,23-;/m0./s1
InChIKeyQOHYPPFPTBEEEU-YMDZBCKOSA-N
XLogP4.23
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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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-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid (CID 118720996) is 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N-methylbenzamide;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-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid is CNC(=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-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is QOHYPPFPTBEEEU-YMDZBCKOSA-N. The full InChI is InChI=1S/C27H33N5O2.C2HF3O2/c1-29-26(33)21-13-11-20(12-14-21)24-17-30-25(31-24)23(15-18-5-3-2-4-6-18)32-27(34)22-9-7-19(16-28)8-10-22;3-2(4,5)1(6)7/h2-6,11-14,17,19,22-23H,7-10,15-16,28H2,1H3,(H,29,33)(H,30,31)(H,32,34);(H,6,7)/t19?,22?,23-;/m0./s1.
What are the key properties of 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.62 g/mol, XLogP of 4.23, 8 rotatable bonds, 5 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-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118720996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).