2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid

C30H32F12N4O4 — CID 19436675

IUPAC2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)O)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H32F12N4O4/c31-27(32,33)21-8-19(9-22(12-21)28(34,35)36)14-43-2-1-3-44(16-25(47)48)5-6-45(18-46(7-4-43)17-26(49)50)15-20-10-23(29(37,38)39)13-24(11-20)30(40,41)42/h8-13H,1-7,14-18H2,(H,47,48)(H,49,50)
InChIKeyHYIPBAGBZNGWEM-UHFFFAOYSA-N
MW740.59 g/mol
LogP6.20
Rot. Bonds8

About 2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid

2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid (PubChem CID 19436675) has the molecular formula C30H32F12N4O4 and a molecular weight of 740.59 g/mol. Its IUPAC name is 2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid
PubChem CID19436675
Molecular FormulaC30H32F12N4O4
Molecular Weight740.59 g/mol
Exact Mass740.22
IUPAC Name2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)O)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H32F12N4O4/c31-27(32,33)21-8-19(9-22(12-21)28(34,35)36)14-43-2-1-3-44(16-25(47)48)5-6-45(18-46(7-4-43)17-26(49)50)15-20-10-23(29(37,38)39)13-24(11-20)30(40,41)42/h8-13H,1-7,14-18H2,(H,47,48)(H,49,50)
InChIKeyHYIPBAGBZNGWEM-UHFFFAOYSA-N
XLogP6.20
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.59
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[4,8,11-Tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436671
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-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19436677
2-[3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid
CID 19436678
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-[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-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid?
The IUPAC name of 2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid (CID 19436675) is 2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid.
What is the SMILES notation for 2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid?
The canonical SMILES for 2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid is O=C(O)CN1CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)O)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid?
The InChIKey is HYIPBAGBZNGWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F12N4O4/c31-27(32,33)21-8-19(9-22(12-21)28(34,35)36)14-43-2-1-3-44(16-25(47)48)5-6-45(18-46(7-4-43)17-26(49)50)15-20-10-23(29(37,38)39)13-24(11-20)30(40,41)42/h8-13H,1-7,14-18H2,(H,47,48)(H,49,50).
What are the key properties of 2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid?
2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid has a molecular weight of 740.59 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,10-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid is sourced from PubChem (CID 19436675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).