methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate

C31H33ClF3NO5 — CID 67490680

IUPACmethyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate
SMILESCCCC(c1ccc(C(=O)NCCC(=O)OC)cc1)C(COCc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C31H33ClF3NO5/c1-3-4-27(22-7-9-24(10-8-22)30(38)36-18-17-29(37)39-2)28(23-11-13-25(32)14-12-23)20-40-19-21-5-15-26(16-6-21)41-31(33,34)35/h5-16,27-28H,3-4,17-20H2,1-2H3,(H,36,38)
InChIKeyCTGHJRBAHKTFTJ-UHFFFAOYSA-N
MW592.05 g/mol
LogP7.42
Rot. Bonds14

About methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate

methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate (PubChem CID 67490680) has the molecular formula C31H33ClF3NO5 and a molecular weight of 592.05 g/mol. Its IUPAC name is methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate
PubChem CID67490680
Molecular FormulaC31H33ClF3NO5
Molecular Weight592.05 g/mol
Exact Mass591.20
IUPAC Namemethyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate
SMILESCCCC(c1ccc(C(=O)NCCC(=O)OC)cc1)C(COCc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C31H33ClF3NO5/c1-3-4-27(22-7-9-24(10-8-22)30(38)36-18-17-29(37)39-2)28(23-11-13-25(32)14-12-23)20-40-19-21-5-15-26(16-6-21)41-31(33,34)35/h5-16,27-28H,3-4,17-20H2,1-2H3,(H,36,38)
InChIKeyCTGHJRBAHKTFTJ-UHFFFAOYSA-N
XLogP7.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.05
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate with MolForge

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Related Compounds

3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
CID 145417697
3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide
CID 145417707
3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid
CID 58560966
methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 142930114
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid
CID 46897029
methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
CID 67343212
3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937539
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate
CID 40655214
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10076778

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate (CID 67490680) is methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate is CCCC(c1ccc(C(=O)NCCC(=O)OC)cc1)C(COCc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate?
The InChIKey is CTGHJRBAHKTFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3NO5/c1-3-4-27(22-7-9-24(10-8-22)30(38)36-18-17-29(37)39-2)28(23-11-13-25(32)14-12-23)20-40-19-21-5-15-26(16-6-21)41-31(33,34)35/h5-16,27-28H,3-4,17-20H2,1-2H3,(H,36,38).
What are the key properties of methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate?
methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate has a molecular weight of 592.05 g/mol, XLogP of 7.42, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 67490680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).