methyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate

C28H28F6N4O3 — CID 91550446

IUPACmethyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1cn(Cc2ccccc2)cn1)NC(=O)C1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H28F6N4O3/c1-41-26(40)24(14-22-16-37(17-35-22)15-18-5-3-2-4-6-18)36-25(39)19-7-9-38(10-8-19)23-12-20(27(29,30)31)11-21(13-23)28(32,33)34/h2-6,11-13,16-17,19,24H,7-10,14-15H2,1H3,(H,36,39)
InChIKeyUDPHCNQSRRAHEM-UHFFFAOYSA-N
MW582.55 g/mol
LogP5.09
Rot. Bonds8

About methyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate

methyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate (PubChem CID 91550446) has the molecular formula C28H28F6N4O3 and a molecular weight of 582.55 g/mol. Its IUPAC name is methyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate
PubChem CID91550446
Molecular FormulaC28H28F6N4O3
Molecular Weight582.55 g/mol
Exact Mass582.21
IUPAC Namemethyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1cn(Cc2ccccc2)cn1)NC(=O)C1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H28F6N4O3/c1-41-26(40)24(14-22-16-37(17-35-22)15-18-5-3-2-4-6-18)36-25(39)19-7-9-38(10-8-19)23-12-20(27(29,30)31)11-21(13-23)28(32,33)34/h2-6,11-13,16-17,19,24H,7-10,14-15H2,1H3,(H,36,39)
InChIKeyUDPHCNQSRRAHEM-UHFFFAOYSA-N
XLogP5.09
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate with MolForge

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Related Compounds

3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11497831
methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate
CID 70857209
(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid
CID 70343498
benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate
CID 54045687
methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
CID 70339232
2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid
CID 101337055
(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 70338920
2-amino-3-(1-benzylimidazol-4-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 69137777
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119806055
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride
CID 119725748
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 119726356
methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate
CID 9427114

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate (CID 91550446) is methyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate is COC(=O)C(Cc1cn(Cc2ccccc2)cn1)NC(=O)C1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate?
The InChIKey is UDPHCNQSRRAHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N4O3/c1-41-26(40)24(14-22-16-37(17-35-22)15-18-5-3-2-4-6-18)36-25(39)19-7-9-38(10-8-19)23-12-20(27(29,30)31)11-21(13-23)28(32,33)34/h2-6,11-13,16-17,19,24H,7-10,14-15H2,1H3,(H,36,39).
What are the key properties of methyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate?
methyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate has a molecular weight of 582.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzylimidazol-4-yl)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 91550446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).