1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone

C25H24F3N3O3 — CID 118255627

IUPAC1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(O)CO)n3)cc2C1
InChIInChI=1S/C25H24F3N3O3/c1-16(33)30-11-12-31(20-8-6-19(7-9-20)25(26,27)28)23-10-5-17(13-18(23)14-30)21-3-2-4-22(29-21)24(34)15-32/h2-10,13,24,32,34H,11-12,14-15H2,1H3
InChIKeyDXFJWZMNQMYZKB-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.29
Rot. Bonds4

About 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone

1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone (PubChem CID 118255627) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
PubChem CID118255627
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(O)CO)n3)cc2C1
InChIInChI=1S/C25H24F3N3O3/c1-16(33)30-11-12-31(20-8-6-19(7-9-20)25(26,27)28)23-10-5-17(13-18(23)14-30)21-3-2-4-22(29-21)24(34)15-32/h2-10,13,24,32,34H,11-12,14-15H2,1H3
InChIKeyDXFJWZMNQMYZKB-UHFFFAOYSA-N
XLogP4.29
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The IUPAC name of 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone (CID 118255627) is 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone.
What is the SMILES notation for 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The canonical SMILES for 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone is CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(O)CO)n3)cc2C1.
What is the InChIKey of 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The InChIKey is DXFJWZMNQMYZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-16(33)30-11-12-31(20-8-6-19(7-9-20)25(26,27)28)23-10-5-17(13-18(23)14-30)21-3-2-4-22(29-21)24(34)15-32/h2-10,13,24,32,34H,11-12,14-15H2,1H3.
What are the key properties of 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone has a molecular weight of 471.48 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone is sourced from PubChem (CID 118255627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).