methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate

C33H35F4N3O4 — CID 24994411

IUPACmethyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(NC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)CC2)cc1
InChIInChI=1S/C33H35F4N3O4/c1-43-32(42)23-4-2-22(3-5-23)21-39-16-12-26(13-17-39)38-31(41)24-6-11-30(29(34)20-24)44-28-14-18-40(19-15-28)27-9-7-25(8-10-27)33(35,36)37/h2-11,20,26,28H,12-19,21H2,1H3,(H,38,41)
InChIKeyJIFGJASFGMAMTD-UHFFFAOYSA-N
MW613.65 g/mol
LogP6.07
Rot. Bonds8

About methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate (PubChem CID 24994411) has the molecular formula C33H35F4N3O4 and a molecular weight of 613.65 g/mol. Its IUPAC name is methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate
PubChem CID24994411
Molecular FormulaC33H35F4N3O4
Molecular Weight613.65 g/mol
Exact Mass613.26
IUPAC Namemethyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(NC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)CC2)cc1
InChIInChI=1S/C33H35F4N3O4/c1-43-32(42)23-4-2-22(3-5-23)21-39-16-12-26(13-17-39)38-31(41)24-6-11-30(29(34)20-24)44-28-14-18-40(19-15-28)27-9-7-25(8-10-27)33(35,36)37/h2-11,20,26,28H,12-19,21H2,1H3,(H,38,41)
InChIKeyJIFGJASFGMAMTD-UHFFFAOYSA-N
XLogP6.07
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

2-methyl-4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 118250062
N-(1-benzylpiperidin-4-yl)-2-chloro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide
CID 24995350
4-ethoxy-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 55959016
4-(dimethylamino)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55957357
2-(difluoromethyl)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 56561297
3-fluoro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxybenzamide
CID 143718334
N-[1-[[3-(2-methoxyphenyl)phenyl]methyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide
CID 134803410
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4-(5-methylpyrazol-1-yl)benzamide
CID 55957745
N-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide
CID 123859633
3-chloro-N-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 24964486
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-ethoxy-3-methoxybenzamide
CID 8590242
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-4-ethoxy-3-methoxybenzamide
CID 55837219

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate (CID 24994411) is methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(NC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate?
The InChIKey is JIFGJASFGMAMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N3O4/c1-43-32(42)23-4-2-22(3-5-23)21-39-16-12-26(13-17-39)38-31(41)24-6-11-30(29(34)20-24)44-28-14-18-40(19-15-28)27-9-7-25(8-10-27)33(35,36)37/h2-11,20,26,28H,12-19,21H2,1H3,(H,38,41).
What are the key properties of methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate has a molecular weight of 613.65 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 24994411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).