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

C25H29F2N5O — CID 29209596

IUPAC2,5-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
SMILESCC(C)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1
InChIInChI=1S/C25H29F2N5O/c1-16(2)19-6-4-18(5-7-19)15-31-11-10-23-29-30-24(32(23)13-12-31)17(3)28-25(33)21-14-20(26)8-9-22(21)27/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,28,33)/t17-/m0/s1
InChIKeyKNTJGZTWSBFJJR-KRWDZBQOSA-N
MW453.54 g/mol
LogP4.23
Rot. Bonds6

About 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

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 (PubChem CID 29209596) has the molecular formula C25H29F2N5O and a molecular weight of 453.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID29209596
Molecular FormulaC25H29F2N5O
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name2,5-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
SMILESCC(C)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1
InChIInChI=1S/C25H29F2N5O/c1-16(2)19-6-4-18(5-7-19)15-31-11-10-23-29-30-24(32(23)13-12-31)17(3)28-25(33)21-14-20(26)8-9-22(21)27/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,28,33)/t17-/m0/s1
InChIKeyKNTJGZTWSBFJJR-KRWDZBQOSA-N
XLogP4.23
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(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
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-[(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-[(1S)-1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 42501155
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
N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide
CID 29257388

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1.
What is the InChIKey of 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?
The InChIKey is KNTJGZTWSBFJJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29F2N5O/c1-16(2)19-6-4-18(5-7-19)15-31-11-10-23-29-30-24(32(23)13-12-31)17(3)28-25(33)21-14-20(26)8-9-22(21)27/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,28,33)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 453.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 29209596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).