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

C26H36F6N4O6 — CID 19436668

IUPAC2-[11-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H36F6N4O6/c27-25(28,29)20-13-19(14-21(15-20)26(30,31)32)3-8-33-4-1-5-35(17-23(39)40)11-12-36(18-24(41)42)7-2-6-34(10-9-33)16-22(37)38/h13-15H,1-12,16-18H2,(H,37,38)(H,39,40)(H,41,42)
InChIKeyRSBFUOAYKWECJO-UHFFFAOYSA-N
MW614.58 g/mol
LogP2.52
Rot. Bonds9

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

2-[11-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 19436668) has the molecular formula C26H36F6N4O6 and a molecular weight of 614.58 g/mol. Its IUPAC name is 2-[11-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[11-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
PubChem CID19436668
Molecular FormulaC26H36F6N4O6
Molecular Weight614.58 g/mol
Exact Mass614.25
IUPAC Name2-[11-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H36F6N4O6/c27-25(28,29)20-13-19(14-21(15-20)26(30,31)32)3-8-33-4-1-5-35(17-23(39)40)11-12-36(18-24(41)42)7-2-6-34(10-9-33)16-22(37)38/h13-15H,1-12,16-18H2,(H,37,38)(H,39,40)(H,41,42)
InChIKeyRSBFUOAYKWECJO-UHFFFAOYSA-N
XLogP2.52
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.58
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[11-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The IUPAC name of 2-[11-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 19436668) is 2-[11-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.
What is the SMILES notation for 2-[11-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The canonical SMILES for 2-[11-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is O=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[11-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The InChIKey is RSBFUOAYKWECJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F6N4O6/c27-25(28,29)20-13-19(14-21(15-20)26(30,31)32)3-8-33-4-1-5-35(17-23(39)40)11-12-36(18-24(41)42)7-2-6-34(10-9-33)16-22(37)38/h13-15H,1-12,16-18H2,(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 2-[11-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
2-[11-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 614.58 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 19436668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).