2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C23H30F6N4O6 — CID 19436677

IUPAC2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)O)CC1
InChIInChI=1S/C23H30F6N4O6/c24-22(25,26)17-9-16(10-18(11-17)23(27,28)29)12-30-1-3-31(13-19(34)35)5-7-33(15-21(38)39)8-6-32(4-2-30)14-20(36)37/h9-11H,1-8,12-15H2,(H,34,35)(H,36,37)(H,38,39)
InChIKeyNWKMIBJBBZCJJU-UHFFFAOYSA-N
MW572.50 g/mol
LogP1.70
Rot. Bonds8

About 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 19436677) has the molecular formula C23H30F6N4O6 and a molecular weight of 572.50 g/mol. Its IUPAC name is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID19436677
Molecular FormulaC23H30F6N4O6
Molecular Weight572.50 g/mol
Exact Mass572.21
IUPAC Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)O)CC1
InChIInChI=1S/C23H30F6N4O6/c24-22(25,26)17-9-16(10-18(11-17)23(27,28)29)12-30-1-3-31(13-19(34)35)5-7-33(15-21(38)39)8-6-32(4-2-30)14-20(36)37/h9-11H,1-8,12-15H2,(H,34,35)(H,36,37)(H,38,39)
InChIKeyNWKMIBJBBZCJJU-UHFFFAOYSA-N
XLogP1.70
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.50
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 19436677) is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is NWKMIBJBBZCJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F6N4O6/c24-22(25,26)17-9-16(10-18(11-17)23(27,28)29)12-30-1-3-31(13-19(34)35)5-7-33(15-21(38)39)8-6-32(4-2-30)14-20(36)37/h9-11H,1-8,12-15H2,(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 572.50 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 19436677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).