2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

C33H40F6N4O6 — CID 19436673

IUPAC2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESC=C(c1ccc(CN2CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H40F6N4O6/c1-23(26-16-27(32(34,35)36)18-28(17-26)33(37,38)39)25-6-4-24(5-7-25)19-40-8-2-9-42(21-30(46)47)14-15-43(22-31(48)49)11-3-10-41(13-12-40)20-29(44)45/h4-7,16-18H,1-3,8-15,19-22H2,(H,44,45)(H,46,47)(H,48,49)
InChIKeyJBDOPWYRQASDMP-UHFFFAOYSA-N
MW702.69 g/mol
LogP4.54
Rot. Bonds10

About 2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 19436673) has the molecular formula C33H40F6N4O6 and a molecular weight of 702.69 g/mol. Its IUPAC name is 2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
PubChem CID19436673
Molecular FormulaC33H40F6N4O6
Molecular Weight702.69 g/mol
Exact Mass702.29
IUPAC Name2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESC=C(c1ccc(CN2CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H40F6N4O6/c1-23(26-16-27(32(34,35)36)18-28(17-26)33(37,38)39)25-6-4-24(5-7-25)19-40-8-2-9-42(21-30(46)47)14-15-43(22-31(48)49)11-3-10-41(13-12-40)20-29(44)45/h4-7,16-18H,1-3,8-15,19-22H2,(H,44,45)(H,46,47)(H,48,49)
InChIKeyJBDOPWYRQASDMP-UHFFFAOYSA-N
XLogP4.54
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.69
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid with MolForge

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Related Compounds

2-((r)-2-Methyl-4-((r)-phenyl(3-(trifluoromethyl)phenyl)methyl)piperazin-1-yl)acetic acid
CID 25063368
[Bis-(3,5-bis-trifluoromethylbenzyl)-amino]-acetic acid
CID 89145048
2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic Acid
CID 11187478
2-[(4-Dodecylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 16041356
2-[11-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436666
2-[4,8-Bis(carboxymethyl)-11-[[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436667
2-[11-[2-[3,5-Bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436668
2-[4,8,11-Tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436671
2-[3,10-Bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid
CID 19436675
2-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19436677
2-[9-[3,5-Bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436680
2-[Benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetic acid
CID 19737452

Frequently Asked Questions

What is the IUPAC name of 2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The IUPAC name of 2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 19436673) is 2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.
What is the SMILES notation for 2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The canonical SMILES for 2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is C=C(c1ccc(CN2CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The InChIKey is JBDOPWYRQASDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F6N4O6/c1-23(26-16-27(32(34,35)36)18-28(17-26)33(37,38)39)25-6-4-24(5-7-25)19-40-8-2-9-42(21-30(46)47)14-15-43(22-31(48)49)11-3-10-41(13-12-40)20-29(44)45/h4-7,16-18H,1-3,8-15,19-22H2,(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 702.69 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 19436673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).