[[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate

C34H28ClF3N2O3 — CID 153324643

IUPAC[[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate
SMILESCCC(=O)ONC(=O)c1ccc(C(CCc2ccc(Cl)cc2)n2ccc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C34H28ClF3N2O3/c1-2-32(41)43-39-33(42)25-8-6-24(7-9-25)30(17-5-22-3-15-29(35)16-4-22)40-20-19-27-21-26(12-18-31(27)40)23-10-13-28(14-11-23)34(36,37)38/h3-4,6-16,18-21,30H,2,5,17H2,1H3,(H,39,42)
InChIKeyLFFWDMNVEDRUHA-UHFFFAOYSA-N
MW605.06 g/mol
LogP8.80
Rot. Bonds8

About [[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate

[[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate (PubChem CID 153324643) has the molecular formula C34H28ClF3N2O3 and a molecular weight of 605.06 g/mol. Its IUPAC name is [[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate.

Molecular Properties

Compound Name[[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate
PubChem CID153324643
Molecular FormulaC34H28ClF3N2O3
Molecular Weight605.06 g/mol
Exact Mass604.17
IUPAC Name[[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate
SMILESCCC(=O)ONC(=O)c1ccc(C(CCc2ccc(Cl)cc2)n2ccc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C34H28ClF3N2O3/c1-2-32(41)43-39-33(42)25-8-6-24(7-9-25)30(17-5-22-3-15-29(35)16-4-22)40-20-19-27-21-26(12-18-31(27)40)23-10-13-28(14-11-23)34(36,37)38/h3-4,6-16,18-21,30H,2,5,17H2,1H3,(H,39,42)
InChIKeyLFFWDMNVEDRUHA-UHFFFAOYSA-N
XLogP8.80
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.06
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate
CID 152794796
3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid
CID 153324642
3-[[4-[4-cyclohexyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134318809
2-[1-[1-[4-(trifluoromethyl)phenyl]pentyl]indol-5-yl]benzonitrile
CID 21468877
ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate
CID 134304189
[[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate
CID 154036284
(2R)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
CID 157198688
2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide
CID 162721267
methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate
CID 67486259
3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid
CID 67753810
2-(5-chloroindol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 84571219
methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761

Frequently Asked Questions

What is the IUPAC name of [[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate?
The IUPAC name of [[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate (CID 153324643) is [[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate.
What is the SMILES notation for [[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate?
The canonical SMILES for [[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate is CCC(=O)ONC(=O)c1ccc(C(CCc2ccc(Cl)cc2)n2ccc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of [[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate?
The InChIKey is LFFWDMNVEDRUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClF3N2O3/c1-2-32(41)43-39-33(42)25-8-6-24(7-9-25)30(17-5-22-3-15-29(35)16-4-22)40-20-19-27-21-26(12-18-31(27)40)23-10-13-28(14-11-23)34(36,37)38/h3-4,6-16,18-21,30H,2,5,17H2,1H3,(H,39,42).
What are the key properties of [[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate?
[[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate has a molecular weight of 605.06 g/mol, XLogP of 8.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate is sourced from PubChem (CID 153324643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).