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

C39H38F18N4O2 — CID 19436671

IUPAC2-[4,8,11-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C39H38F18N4O2/c40-34(41,42)27-11-24(12-28(17-27)35(43,44)45)20-58-3-1-4-60(22-26-15-31(38(52,53)54)19-32(16-26)39(55,56)57)9-10-61(23-33(62)63)6-2-5-59(8-7-58)21-25-13-29(36(46,47)48)18-30(14-25)37(49,50)51/h11-19H,1-10,20-23H2,(H,62,63)
InChIKeyMVELEIVXROKFLC-UHFFFAOYSA-N
MW936.72 g/mol
LogP10.79
Rot. Bonds8

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

2-[4,8,11-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 19436671) has the molecular formula C39H38F18N4O2 and a molecular weight of 936.72 g/mol. Its IUPAC name is 2-[4,8,11-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,8,11-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
PubChem CID19436671
Molecular FormulaC39H38F18N4O2
Molecular Weight936.72 g/mol
Exact Mass936.27
IUPAC Name2-[4,8,11-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C39H38F18N4O2/c40-34(41,42)27-11-24(12-28(17-27)35(43,44)45)20-58-3-1-4-60(22-26-15-31(38(52,53)54)19-32(16-26)39(55,56)57)9-10-61(23-33(62)63)6-2-5-59(8-7-58)21-25-13-29(36(46,47)48)18-30(14-25)37(49,50)51/h11-19H,1-10,20-23H2,(H,62,63)
InChIKeyMVELEIVXROKFLC-UHFFFAOYSA-N
XLogP10.79
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.72
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[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-[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
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
2-[2-[Bis(carboxymethyl)amino]ethyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]ethyl-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-bis(carboxymethyl)azanium
CID 21811394

Frequently Asked Questions

What is the IUPAC name of 2-[4,8,11-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The IUPAC name of 2-[4,8,11-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 19436671) is 2-[4,8,11-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,8,11-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The canonical SMILES for 2-[4,8,11-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is O=C(O)CN1CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4,8,11-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The InChIKey is MVELEIVXROKFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F18N4O2/c40-34(41,42)27-11-24(12-28(17-27)35(43,44)45)20-58-3-1-4-60(22-26-15-31(38(52,53)54)19-32(16-26)39(55,56)57)9-10-61(23-33(62)63)6-2-5-59(8-7-58)21-25-13-29(36(46,47)48)18-30(14-25)37(49,50)51/h11-19H,1-10,20-23H2,(H,62,63).
What are the key properties of 2-[4,8,11-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
2-[4,8,11-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 936.72 g/mol, XLogP of 10.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8,11-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 19436671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).