[1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone

C26H22F3N5O2 — CID 10051380

IUPAC[1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C26H22F3N5O2/c27-26(28,29)36-24-4-2-1-3-22(24)25(35)34-12-11-33(16-21-14-31-17-32-21)23-6-5-19(13-20(23)15-34)18-7-9-30-10-8-18/h1-10,13-14,17H,11-12,15-16H2,(H,31,32)
InChIKeyYBROKHNFEQXGSA-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.03
Rot. Bonds5

About [1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone

[1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 10051380) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is [1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID10051380
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Name[1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C26H22F3N5O2/c27-26(28,29)36-24-4-2-1-3-22(24)25(35)34-12-11-33(16-21-14-31-17-32-21)23-6-5-19(13-20(23)15-34)18-7-9-30-10-8-18/h1-10,13-14,17H,11-12,15-16H2,(H,31,32)
InChIKeyYBROKHNFEQXGSA-UHFFFAOYSA-N
XLogP5.03
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3H-Imidazol-4-ylmethyl)-7-phenyl-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-(2-methoxy-naphthalen-1-yl)-methanone
CID 10719802
1-[1-(3H-Imidazol-4-ylmethyl)-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-2-(2-phenoxy-phenyl)-ethanone
CID 10812928
1-[1-(3H-Imidazol-4-ylmethyl)-7-phenyl-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-2-(4-methoxy-phenyl)-ethane-1,2-dione
CID 10837934
2-Methoxy-N-[3-(1-methyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-benzamide
CID 11111280
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 59604689
US10889571, Example 72
CID 146507823
N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]-2-methoxybenzamide
CID 24982094
(R)-N-(1-((3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)methylamino)-1-oxo-3-(2-(trifluoromethyl)phenyl)propan-2-yl)-2-(trifluoromethoxy)benzamide
CID 44447273
N-[2-(1H-imidazol-5-yl)ethyl]-3-[2-[[6-[4-(trifluoromethoxy)anilino]-1,2-dihydropyrimidin-4-yl]amino]imidazol-1-yl]benzamide
CID 49798125
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
CID 118706746
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
CID 118706748
2-(4-imidazol-1-ylbutoxy)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 145987764

Frequently Asked Questions

What is the IUPAC name of [1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 10051380) is [1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccncc3)cc2C1.
What is the InChIKey of [1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is YBROKHNFEQXGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c27-26(28,29)36-24-4-2-1-3-22(24)25(35)34-12-11-33(16-21-14-31-17-32-21)23-6-5-19(13-20(23)15-34)18-7-9-30-10-8-18/h1-10,13-14,17H,11-12,15-16H2,(H,31,32).
What are the key properties of [1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 493.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 10051380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).