methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate

C24H26F3NO5 — CID 171767714

IUPACmethyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(F)c(OCc3ccc(OC)cc3)c(F)c2F)CC1
InChIInChI=1S/C24H26F3NO5/c1-31-17-9-5-15(6-10-17)13-33-22-19(25)11-18(20(26)21(22)27)23(29)28-12-14-3-7-16(8-4-14)24(30)32-2/h5-6,9-11,14,16H,3-4,7-8,12-13H2,1-2H3,(H,28,29)
InChIKeyZYZMXPQWDZUBPP-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.40
Rot. Bonds8

About methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 171767714) has the molecular formula C24H26F3NO5 and a molecular weight of 465.47 g/mol. Its IUPAC name is methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID171767714
Molecular FormulaC24H26F3NO5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Namemethyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(F)c(OCc3ccc(OC)cc3)c(F)c2F)CC1
InChIInChI=1S/C24H26F3NO5/c1-31-17-9-5-15(6-10-17)13-33-22-19(25)11-18(20(26)21(22)27)23(29)28-12-14-3-7-16(8-4-14)24(30)32-2/h5-6,9-11,14,16H,3-4,7-8,12-13H2,1-2H3,(H,28,29)
InChIKeyZYZMXPQWDZUBPP-UHFFFAOYSA-N
XLogP4.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[(4-methylcyclohexyl)methyl]benzamide
CID 171801997
2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide
CID 171469303
(2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 171767818
tert-butyl 2-[2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 171767711
tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate
CID 171767553
N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide
CID 59226988
N-(cyclohexylmethyl)-5-ethenyl-2,3-difluoro-4-[(4-propylphenyl)methoxy]benzamide
CID 171801963
2-fluoro-4-methoxy-N-(oxan-4-ylmethyl)benzamide
CID 113228962
methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 163586952
N-[(3-bromocyclopentyl)methyl]-2-fluoro-4-methoxybenzamide
CID 106128879
N-[[4-[(4-methoxyphenoxy)methyl]cyclohexyl]methyl]-4-phenylmethoxybenzamide
CID 58923644
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate (CID 171767714) is methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2cc(F)c(OCc3ccc(OC)cc3)c(F)c2F)CC1.
What is the InChIKey of methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is ZYZMXPQWDZUBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO5/c1-31-17-9-5-15(6-10-17)13-33-22-19(25)11-18(20(26)21(22)27)23(29)28-12-14-3-7-16(8-4-14)24(30)32-2/h5-6,9-11,14,16H,3-4,7-8,12-13H2,1-2H3,(H,28,29).
What are the key properties of methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 465.47 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 171767714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).