2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

C23H31F5N4O6 — CID 54573840

IUPAC2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(C(F)(F)c2ccc(F)c(F)c2F)CCCN(CC(=O)O)CC1
InChIInChI=1S/C23H31F5N4O6/c24-17-4-3-16(21(25)22(17)26)23(27,28)32-8-2-7-30(14-19(35)36)10-9-29(13-18(33)34)5-1-6-31(11-12-32)15-20(37)38/h3-4H,1-2,5-15H2,(H,33,34)(H,35,36)(H,37,38)
InChIKeyZZENDVWZDZNEIK-UHFFFAOYSA-N
MW554.51 g/mol
LogP1.41
Rot. Bonds8

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

2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 54573840) has the molecular formula C23H31F5N4O6 and a molecular weight of 554.51 g/mol. Its IUPAC name is 2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
PubChem CID54573840
Molecular FormulaC23H31F5N4O6
Molecular Weight554.51 g/mol
Exact Mass554.22
IUPAC Name2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(C(F)(F)c2ccc(F)c(F)c2F)CCCN(CC(=O)O)CC1
InChIInChI=1S/C23H31F5N4O6/c24-17-4-3-16(21(25)22(17)26)23(27,28)32-8-2-7-30(14-19(35)36)10-9-29(13-18(33)34)5-1-6-31(11-12-32)15-20(37)38/h3-4H,1-2,5-15H2,(H,33,34)(H,35,36)(H,37,38)
InChIKeyZZENDVWZDZNEIK-UHFFFAOYSA-N
XLogP1.41
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The IUPAC name of 2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 54573840) is 2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The canonical SMILES for 2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is O=C(O)CN1CCCN(CC(=O)O)CCN(C(F)(F)c2ccc(F)c(F)c2F)CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The InChIKey is ZZENDVWZDZNEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F5N4O6/c24-17-4-3-16(21(25)22(17)26)23(27,28)32-8-2-7-30(14-19(35)36)10-9-29(13-18(33)34)5-1-6-31(11-12-32)15-20(37)38/h3-4H,1-2,5-15H2,(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 554.51 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,11-bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 54573840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).