About 1-[2-[(3S,5S)-5-(ethoxymethyl)-1-[(3S,4S)-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
1-[2-[(3S,5S)-5-(ethoxymethyl)-1-[(3S,4S)-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 126749502) has the molecular formula C40H54F3N3O6
and a molecular weight of 729.88 g/mol. Its IUPAC name is 1-[2-[(3S,5S)-5-(ethoxymethyl)-1-[(3S,4S)-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[(3S,5S)-5-(ethoxymethyl)-1-[(3S,4S)-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3S,5S)-5-(ethoxymethyl)-1-[(3S,4S)-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 126749502) is 1-[2-[(3S,5S)-5-(ethoxymethyl)-1-[(3S,4S)-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3S,5S)-5-(ethoxymethyl)-1-[(3S,4S)-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3S,5S)-5-(ethoxymethyl)-1-[(3S,4S)-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is CCOC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)CN1C(=O)[C@]1(C)CN(C2CCC(OC)CC2)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-[2-[(3S,5S)-5-(ethoxymethyl)-1-[(3S,4S)-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is DJGROQCURYWEOX-YGIRDJKFSA-N. The full InChI is InChI=1S/C40H54F3N3O6/c1-5-52-24-31-20-28(34-15-8-29(40(41,42)43)21-36(34)44-18-16-27(17-19-44)37(47)48)22-46(31)38(49)39(2)25-45(30-9-13-33(51-4)14-10-30)23-35(39)26-6-11-32(50-3)12-7-26/h6-8,11-12,15,21,27-28,30-31,33,35H,5,9-10,13-14,16-20,22-25H2,1-4H3,(H,47,48)/t28-,30?,31+,33?,35+,39-/m1/s1.
What are the key properties of 1-[2-[(3S,5S)-5-(ethoxymethyl)-1-[(3S,4S)-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[(3S,5S)-5-(ethoxymethyl)-1-[(3S,4S)-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 729.88 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,5S)-5-(ethoxymethyl)-1-[(3S,4S)-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126749502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).