2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid

C23H26F6N4O8 — CID 19436678

IUPAC2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)C(=O)CC(=O)N(CC(=O)O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H26F6N4O8/c24-22(25,26)15-5-14(6-16(7-15)23(27,28)29)9-30-1-3-32(11-20(38)39)17(34)8-18(35)33(12-21(40)41)4-2-31(13-30)10-19(36)37/h5-7H,1-4,8-13H2,(H,36,37)(H,38,39)(H,40,41)
InChIKeyIBDGVLXMEJCQKV-UHFFFAOYSA-N
MW600.47 g/mol
LogP1.10
Rot. Bonds8

About 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid

2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 19436678) has the molecular formula C23H26F6N4O8 and a molecular weight of 600.47 g/mol. Its IUPAC name is 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID19436678
Molecular FormulaC23H26F6N4O8
Molecular Weight600.47 g/mol
Exact Mass600.17
IUPAC Name2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)C(=O)CC(=O)N(CC(=O)O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H26F6N4O8/c24-22(25,26)15-5-14(6-16(7-15)23(27,28)29)9-30-1-3-32(11-20(38)39)17(34)8-18(35)33(12-21(40)41)4-2-31(13-30)10-19(36)37/h5-7H,1-4,8-13H2,(H,36,37)(H,38,39)(H,40,41)
InChIKeyIBDGVLXMEJCQKV-UHFFFAOYSA-N
XLogP1.10
TPSA159.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.47
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,4,5-Trioxo-3-[3-(trifluoromethyl)benzyl]imidazolidine-1-acetic acid
CID 10616390
2-[11-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436666
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-[8-[3,5-Bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 22073453
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[[3,5-bis(trifluoromethyl)benzoyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 88458359
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 88458378
2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]amino]acetic acid
CID 88458380
2-[2-[Bis[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 88458385
2-[4,11-Bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 139654485
2-[2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 9916808

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 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) is 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)C(=O)CC(=O)N(CC(=O)O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is IBDGVLXMEJCQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N4O8/c24-22(25,26)15-5-14(6-16(7-15)23(27,28)29)9-30-1-3-32(11-20(38)39)17(34)8-18(35)33(12-21(40)41)4-2-31(13-30)10-19(36)37/h5-7H,1-4,8-13H2,(H,36,37)(H,38,39)(H,40,41).
What are the key properties of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid?
2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 600.47 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6,10-bis(carboxymethyl)-7,9-dioxo-1,3,6,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 19436678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).