2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid

C34H33F3N2O4 — CID 72563308

IUPAC2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
SMILESCC(C)(COCc1ccc(C=CCn2cc(-c3ccccc3)cc2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C34H33F3N2O4/c1-33(2,32(41)42)23-43-22-26-12-10-24(11-13-26)7-6-18-39-21-28(27-8-4-3-5-9-27)19-30(39)31(40)38-20-25-14-16-29(17-15-25)34(35,36)37/h3-17,19,21H,18,20,22-23H2,1-2H3,(H,38,40)(H,41,42)
InChIKeyZZLMUUBQRSRCHP-UHFFFAOYSA-N
MW590.64 g/mol
LogP7.44
Rot. Bonds12

About 2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid

2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid (PubChem CID 72563308) has the molecular formula C34H33F3N2O4 and a molecular weight of 590.64 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
PubChem CID72563308
Molecular FormulaC34H33F3N2O4
Molecular Weight590.64 g/mol
Exact Mass590.24
IUPAC Name2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
SMILESCC(C)(COCc1ccc(C=CCn2cc(-c3ccccc3)cc2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C34H33F3N2O4/c1-33(2,32(41)42)23-43-22-26-12-10-24(11-13-26)7-6-18-39-21-28(27-8-4-3-5-9-27)19-30(39)31(40)38-20-25-14-16-29(17-15-25)34(35,36)37/h3-17,19,21H,18,20,22-23H2,1-2H3,(H,38,40)(H,41,42)
InChIKeyZZLMUUBQRSRCHP-UHFFFAOYSA-N
XLogP7.44
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 44442208
sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-({[4-(methoxycarbonyl)phenyl]methyl}carbamoyl)-4-methyl-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 91895923
sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 23708544
sodium (3R,5R)-7-[5-[(4-carboxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 44442221
Phenylmethylenecarboxy-(methyleneamino-formyl-diphenylmethyl)methy-pro-boroval
CID 5289425
ethyl 4-[[(1S,4aS,10aR)-4a-methyl-7-propan-2-yl-1-[(pyridine-2-carbonylamino)methyl]-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzoate
CID 172465384
methyl 4-(4-{[(trans-4-hydroxycyclohexyl)amino]carbonyl}phenyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 122559416
Methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid
CID 155556331
(3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid
CID 11169291
(3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
CID 11238938
(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 11239167
(3R,5R)-4-({[5-(6-carboxy-3,5-dihydroxy-hexyl)-3,4-bis-(4-fluoro-phenyl)-1-isopropyl-1H-pyrrole-2-carbonyl]-amino)-methyl)-benzoic acid methyl ester
CID 11354255

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid (CID 72563308) is 2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid is CC(C)(COCc1ccc(C=CCn2cc(-c3ccccc3)cc2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The InChIKey is ZZLMUUBQRSRCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N2O4/c1-33(2,32(41)42)23-43-22-26-12-10-24(11-13-26)7-6-18-39-21-28(27-8-4-3-5-9-27)19-30(39)31(40)38-20-25-14-16-29(17-15-25)34(35,36)37/h3-17,19,21H,18,20,22-23H2,1-2H3,(H,38,40)(H,41,42).
What are the key properties of 2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid has a molecular weight of 590.64 g/mol, XLogP of 7.44, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 72563308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).