tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate

C28H34F3N5O4 — CID 122445701

IUPACtert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)CCc2nc3ccncc3n2Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C28H34F3N5O4/c1-27(2,3)40-26(38)35-14-11-19(12-15-35)16-33-25(37)9-8-24-34-22-10-13-32-17-23(22)36(24)18-20-4-6-21(7-5-20)39-28(29,30)31/h4-7,10,13,17,19H,8-9,11-12,14-16,18H2,1-3H3,(H,33,37)
InChIKeyOBUPUOPVYQSKBN-UHFFFAOYSA-N
MW561.61 g/mol
LogP5.07
Rot. Bonds8

About tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate (PubChem CID 122445701) has the molecular formula C28H34F3N5O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate
PubChem CID122445701
Molecular FormulaC28H34F3N5O4
Molecular Weight561.61 g/mol
Exact Mass561.26
IUPAC Nametert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)CCc2nc3ccncc3n2Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C28H34F3N5O4/c1-27(2,3)40-26(38)35-14-11-19(12-15-35)16-33-25(37)9-8-24-34-22-10-13-32-17-23(22)36(24)18-20-4-6-21(7-5-20)39-28(29,30)31/h4-7,10,13,17,19H,8-9,11-12,14-16,18H2,1-3H3,(H,33,37)
InChIKeyOBUPUOPVYQSKBN-UHFFFAOYSA-N
XLogP5.07
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
(2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid
CID 122445704
N-(2-oxo-1-piperidin-4-ylpropyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445698
3-[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-(1-phenylethyl)propanamide
CID 174235367
(3R)-4-hydroxy-3-phenyl-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]methyl]butanamide
CID 140836304
tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate
CID 90976291
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
CID 121305369
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpyridine
CID 123647865
3-(3-methoxyphenyl)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
CID 108932878
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445685
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 71648299

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate (CID 122445701) is tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)CCc2nc3ccncc3n2Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate?
The InChIKey is OBUPUOPVYQSKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O4/c1-27(2,3)40-26(38)35-14-11-19(12-15-35)16-33-25(37)9-8-24-34-22-10-13-32-17-23(22)36(24)18-20-4-6-21(7-5-20)39-28(29,30)31/h4-7,10,13,17,19H,8-9,11-12,14-16,18H2,1-3H3,(H,33,37).
What are the key properties of tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate has a molecular weight of 561.61 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 122445701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).