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

C25H34F6N4O6 — CID 19436666

IUPAC2-[11-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN(CC(=O)O)CC1
InChIInChI=1S/C25H34F6N4O6/c26-24(27,28)19-11-18(12-20(13-19)25(29,30)31)14-32-3-1-4-34(16-22(38)39)9-10-35(17-23(40)41)6-2-5-33(8-7-32)15-21(36)37/h11-13H,1-10,14-17H2,(H,36,37)(H,38,39)(H,40,41)
InChIKeyFUYLBMMMVZBKGE-UHFFFAOYSA-N
MW600.56 g/mol
LogP2.48
Rot. Bonds8

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

2-[11-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 19436666) has the molecular formula C25H34F6N4O6 and a molecular weight of 600.56 g/mol. Its IUPAC name is 2-[11-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[11-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
PubChem CID19436666
Molecular FormulaC25H34F6N4O6
Molecular Weight600.56 g/mol
Exact Mass600.24
IUPAC Name2-[11-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN(CC(=O)O)CC1
InChIInChI=1S/C25H34F6N4O6/c26-24(27,28)19-11-18(12-20(13-19)25(29,30)31)14-32-3-1-4-34(16-22(38)39)9-10-35(17-23(40)41)6-2-5-33(8-7-32)15-21(36)37/h11-13H,1-10,14-17H2,(H,36,37)(H,38,39)(H,40,41)
InChIKeyFUYLBMMMVZBKGE-UHFFFAOYSA-N
XLogP2.48
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.56
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic Acid
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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

Frequently Asked Questions

What is the IUPAC name of 2-[11-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The IUPAC name of 2-[11-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 19436666) is 2-[11-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.
What is the SMILES notation for 2-[11-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The canonical SMILES for 2-[11-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is O=C(O)CN1CCCN(CC(=O)O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[11-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The InChIKey is FUYLBMMMVZBKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F6N4O6/c26-24(27,28)19-11-18(12-20(13-19)25(29,30)31)14-32-3-1-4-34(16-22(38)39)9-10-35(17-23(40)41)6-2-5-33(8-7-32)15-21(36)37/h11-13H,1-10,14-17H2,(H,36,37)(H,38,39)(H,40,41).
What are the key properties of 2-[11-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
2-[11-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 600.56 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 19436666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).