4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

C27H31F3N4O3 — CID 118720985

IUPAC4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3ccccc3)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N4O.C2HF3O2/c26-16-19-11-13-21(14-12-19)25(30)29-22(15-18-7-3-1-4-8-18)24-27-17-23(28-24)20-9-5-2-6-10-20;3-2(4,5)1(6)7/h1-10,17,19,21-22H,11-16,26H2,(H,27,28)(H,29,30);(H,6,7)/t19?,21?,22-;/m0./s1
InChIKeyJCIWRQONRGUTBC-YOEOTGMDSA-N
MW516.56 g/mol
LogP4.88
Rot. Bonds7

About 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118720985) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118720985
Molecular FormulaC27H31F3N4O3
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC Name4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3ccccc3)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N4O.C2HF3O2/c26-16-19-11-13-21(14-12-19)25(30)29-22(15-18-7-3-1-4-8-18)24-27-17-23(28-24)20-9-5-2-6-10-20;3-2(4,5)1(6)7/h1-10,17,19,21-22H,11-16,26H2,(H,27,28)(H,29,30);(H,6,7)/t19?,21?,22-;/m0./s1
InChIKeyJCIWRQONRGUTBC-YOEOTGMDSA-N
XLogP4.88
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid
CID 66674691
methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate
CID 66674821
3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid
CID 118365698
4-(aminomethyl)-N-[1-(1H-imidazol-2-yl)-2-phenylethyl]cyclohexane-1-carboxamide
CID 141134239
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1,3-oxazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 66674212
4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide
CID 11706315
3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 77106853
4-(aminomethyl)-N-[1-[4-(2-fluoro-4-pyridinyl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11697735
4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253636
4-(aminomethyl)-N-[1-[4-(3-hydroxyphenyl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11661912
4-(aminomethyl)-N-[1-[3-[4-(aminomethyl)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25254118
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-pyridin-2-ylpiperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171932959

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 118720985) is 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3ccccc3)[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JCIWRQONRGUTBC-YOEOTGMDSA-N. The full InChI is InChI=1S/C25H30N4O.C2HF3O2/c26-16-19-11-13-21(14-12-19)25(30)29-22(15-18-7-3-1-4-8-18)24-27-17-23(28-24)20-9-5-2-6-10-20;3-2(4,5)1(6)7/h1-10,17,19,21-22H,11-16,26H2,(H,27,28)(H,29,30);(H,6,7)/t19?,21?,22-;/m0./s1.
What are the key properties of 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 516.56 g/mol, XLogP of 4.88, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118720985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).