1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine

C25H37F2N5 — CID 20610198

IUPAC1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESFC1(F)CCCNCCN(Cc2ccc(CNCc3ccccn3)cc2)CCNCCC1
InChIInChI=1S/C25H37F2N5/c26-25(27)10-3-12-28-15-17-32(18-16-29-13-4-11-25)21-23-8-6-22(7-9-23)19-30-20-24-5-1-2-14-31-24/h1-2,5-9,14,28-30H,3-4,10-13,15-21H2
InChIKeyGKJYLJLZQLRHLX-UHFFFAOYSA-N
MW445.60 g/mol
LogP3.56
Rot. Bonds6

About 1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine

1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 20610198) has the molecular formula C25H37F2N5 and a molecular weight of 445.60 g/mol. Its IUPAC name is 1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine
PubChem CID20610198
Molecular FormulaC25H37F2N5
Molecular Weight445.60 g/mol
Exact Mass445.30
IUPAC Name1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESFC1(F)CCCNCCN(Cc2ccc(CNCc3ccccn3)cc2)CCNCCC1
InChIInChI=1S/C25H37F2N5/c26-25(27)10-3-12-28-15-17-32(18-16-29-13-4-11-25)21-23-8-6-22(7-9-23)19-30-20-24-5-1-2-14-31-24/h1-2,5-9,14,28-30H,3-4,10-13,15-21H2
InChIKeyGKJYLJLZQLRHLX-UHFFFAOYSA-N
XLogP3.56
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine (CID 20610198) is 1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine is FC1(F)CCCNCCN(Cc2ccc(CNCc3ccccn3)cc2)CCNCCC1.
What is the InChIKey of 1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is GKJYLJLZQLRHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2N5/c26-25(27)10-3-12-28-15-17-32(18-16-29-13-4-11-25)21-23-8-6-22(7-9-23)19-30-20-24-5-1-2-14-31-24/h1-2,5-9,14,28-30H,3-4,10-13,15-21H2.
What are the key properties of 1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 445.60 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 20610198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).