[4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid

C21H39F3N5O6P3 — CID 162536612

IUPAC[4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid
SMILESCP(=O)(O)CN1CCN(Cc2ccc(C(F)(F)F)cn2)CCN(CP(C)(=O)O)CCN(CP(C)(=O)O)CC1
InChIInChI=1S/C21H39F3N5O6P3/c1-36(30,31)16-27-8-6-26(15-20-5-4-19(14-25-20)21(22,23)24)7-9-28(17-37(2,32)33)11-13-29(12-10-27)18-38(3,34)35/h4-5,14H,6-13,15-18H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyHZWAXDKQWUCNLW-UHFFFAOYSA-N
MW607.49 g/mol
LogP2.40
Rot. Bonds8

About [4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid

[4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid (PubChem CID 162536612) has the molecular formula C21H39F3N5O6P3 and a molecular weight of 607.49 g/mol. Its IUPAC name is [4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid.

Molecular Properties

Compound Name[4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid
PubChem CID162536612
Molecular FormulaC21H39F3N5O6P3
Molecular Weight607.49 g/mol
Exact Mass607.21
IUPAC Name[4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid
SMILESCP(=O)(O)CN1CCN(Cc2ccc(C(F)(F)F)cn2)CCN(CP(C)(=O)O)CCN(CP(C)(=O)O)CC1
InChIInChI=1S/C21H39F3N5O6P3/c1-36(30,31)16-27-8-6-26(15-20-5-4-19(14-25-20)21(22,23)24)7-9-28(17-37(2,32)33)11-13-29(12-10-27)18-38(3,34)35/h4-5,14H,6-13,15-18H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyHZWAXDKQWUCNLW-UHFFFAOYSA-N
XLogP2.40
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid?
The IUPAC name of [4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid (CID 162536612) is [4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid.
What is the SMILES notation for [4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid?
The canonical SMILES for [4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid is CP(=O)(O)CN1CCN(Cc2ccc(C(F)(F)F)cn2)CCN(CP(C)(=O)O)CCN(CP(C)(=O)O)CC1.
What is the InChIKey of [4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid?
The InChIKey is HZWAXDKQWUCNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F3N5O6P3/c1-36(30,31)16-27-8-6-26(15-20-5-4-19(14-25-20)21(22,23)24)7-9-28(17-37(2,32)33)11-13-29(12-10-27)18-38(3,34)35/h4-5,14H,6-13,15-18H2,1-3H3,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of [4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid?
[4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid has a molecular weight of 607.49 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid is sourced from PubChem (CID 162536612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).