butyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate

C33H33Cl2F4NO4 — CID 131740258

IUPACbutyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate
SMILESCCCCOC(=O)CCNC(=O)c1ccc(C(CCC)C(C(=O)c2cc(C(F)(F)F)cc(Cl)c2F)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H33Cl2F4NO4/c1-3-5-17-44-28(41)15-16-40-32(43)22-9-7-20(8-10-22)25(6-4-2)29(21-11-13-24(34)14-12-21)31(42)26-18-23(33(37,38)39)19-27(35)30(26)36/h7-14,18-19,25,29H,3-6,15-17H2,1-2H3,(H,40,43)
InChIKeyAUPFEEHNLJGIOG-UHFFFAOYSA-N
MW654.53 g/mol
LogP9.16
Rot. Bonds14

About butyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate

butyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate (PubChem CID 131740258) has the molecular formula C33H33Cl2F4NO4 and a molecular weight of 654.53 g/mol. Its IUPAC name is butyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namebutyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate
PubChem CID131740258
Molecular FormulaC33H33Cl2F4NO4
Molecular Weight654.53 g/mol
Exact Mass653.17
IUPAC Namebutyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate
SMILESCCCCOC(=O)CCNC(=O)c1ccc(C(CCC)C(C(=O)c2cc(C(F)(F)F)cc(Cl)c2F)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H33Cl2F4NO4/c1-3-5-17-44-28(41)15-16-40-32(43)22-9-7-20(8-10-22)25(6-4-2)29(21-11-13-24(34)14-12-21)31(42)26-18-23(33(37,38)39)19-27(35)30(26)36/h7-14,18-19,25,29H,3-6,15-17H2,1-2H3,(H,40,43)
InChIKeyAUPFEEHNLJGIOG-UHFFFAOYSA-N
XLogP9.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.53
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 91726390
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
CID 67343212
3-[[4-[2-(4-chlorophenyl)-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 46870325
methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate
CID 67490680
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate
CID 63645344
3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
CID 46851499
3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46870238
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid
CID 46864300
undecyl 3-[(4-ethylbenzoyl)amino]propanoate
CID 91714756

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate?
The IUPAC name of butyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate (CID 131740258) is butyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate.
What is the SMILES notation for butyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate?
The canonical SMILES for butyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate is CCCCOC(=O)CCNC(=O)c1ccc(C(CCC)C(C(=O)c2cc(C(F)(F)F)cc(Cl)c2F)c2ccc(Cl)cc2)cc1.
What is the InChIKey of butyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate?
The InChIKey is AUPFEEHNLJGIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2F4NO4/c1-3-5-17-44-28(41)15-16-40-32(43)22-9-7-20(8-10-22)25(6-4-2)29(21-11-13-24(34)14-12-21)31(42)26-18-23(33(37,38)39)19-27(35)30(26)36/h7-14,18-19,25,29H,3-6,15-17H2,1-2H3,(H,40,43).
What are the key properties of butyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate?
butyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate has a molecular weight of 654.53 g/mol, XLogP of 9.16, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 131740258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).