1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane

C24H42F3N5 — CID 175845097

IUPAC1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane
SMILESCC1NCCNCCCNCCNCC(Cc2ccc(F)c(F)c2F)CCN(C)C1(C)C
InChIInChI=1S/C24H42F3N5/c1-18-24(2,3)32(4)15-8-19(16-20-6-7-21(25)23(27)22(20)26)17-30-12-11-28-9-5-10-29-13-14-31-18/h6-7,18-19,28-31H,5,8-17H2,1-4H3
InChIKeyISTPRVVELBUFGF-UHFFFAOYSA-N
MW457.63 g/mol
LogP2.51
Rot. Bonds2

About 1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane

1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane (PubChem CID 175845097) has the molecular formula C24H42F3N5 and a molecular weight of 457.63 g/mol. Its IUPAC name is 1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane.

Molecular Properties

Compound Name1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane
PubChem CID175845097
Molecular FormulaC24H42F3N5
Molecular Weight457.63 g/mol
Exact Mass457.34
IUPAC Name1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane
SMILESCC1NCCNCCCNCCNCC(Cc2ccc(F)c(F)c2F)CCN(C)C1(C)C
InChIInChI=1S/C24H42F3N5/c1-18-24(2,3)32(4)15-8-19(16-20-6-7-21(25)23(27)22(20)26)17-30-12-11-28-9-5-10-29-13-14-31-18/h6-7,18-19,28-31H,5,8-17H2,1-4H3
InChIKeyISTPRVVELBUFGF-UHFFFAOYSA-N
XLogP2.51
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane?
The IUPAC name of 1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane (CID 175845097) is 1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane.
What is the SMILES notation for 1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane?
The canonical SMILES for 1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane is CC1NCCNCCCNCCNCC(Cc2ccc(F)c(F)c2F)CCN(C)C1(C)C.
What is the InChIKey of 1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane?
The InChIKey is ISTPRVVELBUFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42F3N5/c1-18-24(2,3)32(4)15-8-19(16-20-6-7-21(25)23(27)22(20)26)17-30-12-11-28-9-5-10-29-13-14-31-18/h6-7,18-19,28-31H,5,8-17H2,1-4H3.
What are the key properties of 1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane?
1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane has a molecular weight of 457.63 g/mol, XLogP of 2.51, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3-tetramethyl-16-[(2,3,4-trifluorophenyl)methyl]-1,4,7,11,14-pentazacyclooctadecane is sourced from PubChem (CID 175845097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).