3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid

C54H56F12N2O6 — CID 123315795

IUPAC3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid
SMILESCC(C(=O)O)C(c1cccc(OCC2CN(C(C)c3cc(C(F)(F)F)c(CC(C(=O)O)C(c4cccc(OCC5CCN(Cc6cc(C(F)(F)F)ccc6C(F)(F)F)C5)c4)C4CC4)cc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C54H56F12N2O6/c1-29(49(69)70)47(33-9-10-33)35-5-3-7-40(18-35)74-28-32-24-68(25-32)30(2)42-22-45(53(61,62)63)37(21-46(42)54(64,65)66)20-43(50(71)72)48(34-11-12-34)36-6-4-8-41(19-36)73-27-31-15-16-67(23-31)26-38-17-39(51(55,56)57)13-14-44(38)52(58,59)60/h3-8,13-14,17-19,21-22,29-34,43,47-48H,9-12,15-16,20,23-28H2,1-2H3,(H,69,70)(H,71,72)
InChIKeySTXUOZCNLFNRNP-UHFFFAOYSA-N
MW1057.03 g/mol
LogP13.39
Rot. Bonds20

About 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid

3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid (PubChem CID 123315795) has the molecular formula C54H56F12N2O6 and a molecular weight of 1057.03 g/mol. Its IUPAC name is 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid
PubChem CID123315795
Molecular FormulaC54H56F12N2O6
Molecular Weight1057.03 g/mol
Exact Mass1056.39
IUPAC Name3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid
SMILESCC(C(=O)O)C(c1cccc(OCC2CN(C(C)c3cc(C(F)(F)F)c(CC(C(=O)O)C(c4cccc(OCC5CCN(Cc6cc(C(F)(F)F)ccc6C(F)(F)F)C5)c4)C4CC4)cc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C54H56F12N2O6/c1-29(49(69)70)47(33-9-10-33)35-5-3-7-40(18-35)74-28-32-24-68(25-32)30(2)42-22-45(53(61,62)63)37(21-46(42)54(64,65)66)20-43(50(71)72)48(34-11-12-34)36-6-4-8-41(19-36)73-27-31-15-16-67(23-31)26-38-17-39(51(55,56)57)13-14-44(38)52(58,59)60/h3-8,13-14,17-19,21-22,29-34,43,47-48H,9-12,15-16,20,23-28H2,1-2H3,(H,69,70)(H,71,72)
InChIKeySTXUOZCNLFNRNP-UHFFFAOYSA-N
XLogP13.39
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.03
LogP ≤ 513.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 122684884
methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate
CID 118301821
methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate
CID 118296169
3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 144899258
(2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid
CID 118296164
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 123549691
(2S,3R)-3-[(1'R,5'S)-3'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,8'-3-azabicyclo[3.2.1]octane]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 146225176
(2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 170654432
(2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 162596132
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118296128
methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate
CID 122694540
(2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301917

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid (CID 123315795) is 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid is CC(C(=O)O)C(c1cccc(OCC2CN(C(C)c3cc(C(F)(F)F)c(CC(C(=O)O)C(c4cccc(OCC5CCN(Cc6cc(C(F)(F)F)ccc6C(F)(F)F)C5)c4)C4CC4)cc3C(F)(F)F)C2)c1)C1CC1.
What is the InChIKey of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid?
The InChIKey is STXUOZCNLFNRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56F12N2O6/c1-29(49(69)70)47(33-9-10-33)35-5-3-7-40(18-35)74-28-32-24-68(25-32)30(2)42-22-45(53(61,62)63)37(21-46(42)54(64,65)66)20-43(50(71)72)48(34-11-12-34)36-6-4-8-41(19-36)73-27-31-15-16-67(23-31)26-38-17-39(51(55,56)57)13-14-44(38)52(58,59)60/h3-8,13-14,17-19,21-22,29-34,43,47-48H,9-12,15-16,20,23-28H2,1-2H3,(H,69,70)(H,71,72).
What are the key properties of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid?
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid has a molecular weight of 1057.03 g/mol, XLogP of 13.39, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 123315795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).