3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid

C29H29ClF3NO5 — CID 46897217

IUPAC3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(COc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClF3NO5/c1-2-3-25(19-4-6-21(7-5-19)28(37)34-17-16-27(35)36)26(20-8-10-22(30)11-9-20)18-38-23-12-14-24(15-13-23)39-29(31,32)33/h4-15,25-26H,2-3,16-18H2,1H3,(H,34,37)(H,35,36)
InChIKeyMEMHIGSJRZGSMQ-UHFFFAOYSA-N
MW564.00 g/mol
LogP7.19
Rot. Bonds13

About 3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid (PubChem CID 46897217) has the molecular formula C29H29ClF3NO5 and a molecular weight of 564.00 g/mol. Its IUPAC name is 3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
PubChem CID46897217
Molecular FormulaC29H29ClF3NO5
Molecular Weight564.00 g/mol
Exact Mass563.17
IUPAC Name3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(COc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClF3NO5/c1-2-3-25(19-4-6-21(7-5-19)28(37)34-17-16-27(35)36)26(20-8-10-22(30)11-9-20)18-38-23-12-14-24(15-13-23)39-29(31,32)33/h4-15,25-26H,2-3,16-18H2,1H3,(H,34,37)(H,35,36)
InChIKeyMEMHIGSJRZGSMQ-UHFFFAOYSA-N
XLogP7.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.00
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid
CID 58560966
methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate
CID 67490680
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-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937539
3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide
CID 145417707
3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid
CID 58560993
3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937534
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10076778
3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane
CID 145417716
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid
CID 46864300
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829831

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid (CID 46897217) is 3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(COc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is MEMHIGSJRZGSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3NO5/c1-2-3-25(19-4-6-21(7-5-19)28(37)34-17-16-27(35)36)26(20-8-10-22(30)11-9-20)18-38-23-12-14-24(15-13-23)39-29(31,32)33/h4-15,25-26H,2-3,16-18H2,1H3,(H,34,37)(H,35,36).
What are the key properties of 3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 564.00 g/mol, XLogP of 7.19, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46897217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).