N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide

C22H21F4N5O — CID 45188747

IUPACN-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide
SMILESCC(NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C22H21F4N5O/c1-13(27-22(32)16-11-15(23)3-5-17(16)24)21-29-28-20-6-7-30(8-9-31(20)21)12-14-2-4-18(25)19(26)10-14/h2-5,10-11,13H,6-9,12H2,1H3,(H,27,32)
InChIKeyZIDZETYQLSMMGV-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.38
Rot. Bonds5

About N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide

N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide (PubChem CID 45188747) has the molecular formula C22H21F4N5O and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide
PubChem CID45188747
Molecular FormulaC22H21F4N5O
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC NameN-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide
SMILESCC(NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C22H21F4N5O/c1-13(27-22(32)16-11-15(23)3-5-17(16)24)21-29-28-20-6-7-30(8-9-31(20)21)12-14-2-4-18(25)19(26)10-14/h2-5,10-11,13H,6-9,12H2,1H3,(H,27,32)
InChIKeyZIDZETYQLSMMGV-UHFFFAOYSA-N
XLogP3.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide with MolForge

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Related Compounds

2,5-difluoro-N-[(1S)-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 29209596
2,5-difluoro-N-[1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 45166124
2,5-difluoro-N-[1-[7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 45170151
2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 42326053
7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42367633
2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 45165829
2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 26277632
N-[1-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45198895
N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide
CID 42359186
N-[(1S)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 30852658
N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide
CID 42340941
N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 26353213

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide?
The IUPAC name of N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide (CID 45188747) is N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide is CC(NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccc(F)c(F)c1)CC2.
What is the InChIKey of N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide?
The InChIKey is ZIDZETYQLSMMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O/c1-13(27-22(32)16-11-15(23)3-5-17(16)24)21-29-28-20-6-7-30(8-9-31(20)21)12-14-2-4-18(25)19(26)10-14/h2-5,10-11,13H,6-9,12H2,1H3,(H,27,32).
What are the key properties of N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide?
N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide has a molecular weight of 447.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide is sourced from PubChem (CID 45188747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).