4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid

C26H23F4NO4 — CID 69243930

IUPAC4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid
SMILESCOc1ccc(C(F)CCc2ccc(C(=O)O)cc2)cc1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F4NO4/c1-35-23-12-10-19(22(27)11-7-16-5-8-18(9-6-16)25(33)34)14-21(23)24(32)31-15-17-3-2-4-20(13-17)26(28,29)30/h2-6,8-10,12-14,22H,7,11,15H2,1H3,(H,31,32)(H,33,34)
InChIKeyBXLIQGCWFDJDAJ-UHFFFAOYSA-N
MW489.47 g/mol
LogP5.99
Rot. Bonds9

About 4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid

4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid (PubChem CID 69243930) has the molecular formula C26H23F4NO4 and a molecular weight of 489.47 g/mol. Its IUPAC name is 4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid
PubChem CID69243930
Molecular FormulaC26H23F4NO4
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid
SMILESCOc1ccc(C(F)CCc2ccc(C(=O)O)cc2)cc1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F4NO4/c1-35-23-12-10-19(22(27)11-7-16-5-8-18(9-6-16)25(33)34)14-21(23)24(32)31-15-17-3-2-4-20(13-17)26(28,29)30/h2-6,8-10,12-14,22H,7,11,15H2,1H3,(H,31,32)(H,33,34)
InChIKeyBXLIQGCWFDJDAJ-UHFFFAOYSA-N
XLogP5.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid with MolForge

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Related Compounds

4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
CID 11496553
ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 10972172
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
2-methoxy-5-piperidin-1-ylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100588557
3-(2-hydroxyethoxy)-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 55734454
5-(2,4-dioxo-1,3-thiazolidin-5-yl)-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 15426631
2-methoxy-5-[[[2-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 45384591
4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid
CID 69245495
6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 27009221
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025
4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
CID 11591282

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid?
The IUPAC name of 4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid (CID 69243930) is 4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid?
The canonical SMILES for 4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid is COc1ccc(C(F)CCc2ccc(C(=O)O)cc2)cc1C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid?
The InChIKey is BXLIQGCWFDJDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO4/c1-35-23-12-10-19(22(27)11-7-16-5-8-18(9-6-16)25(33)34)14-21(23)24(32)31-15-17-3-2-4-20(13-17)26(28,29)30/h2-6,8-10,12-14,22H,7,11,15H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid?
4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid has a molecular weight of 489.47 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid is sourced from PubChem (CID 69243930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).