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

C27H29F3N4O3 — CID 118255626

IUPAC1-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIInChI=1S/C27H29F3N4O3/c1-32(2)16-26(37)33-12-13-34(21-9-7-20(8-10-21)27(28,29)30)24-11-6-18(14-19(24)15-33)22-4-3-5-23(31-22)25(36)17-35/h3-11,14,25,35-36H,12-13,15-17H2,1-2H3/t25-/m1/s1
InChIKeyNIGAPNKNXARLOG-RUZDIDTESA-N
MW514.55 g/mol
LogP3.84
Rot. Bonds6

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

1-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(dimethylamino)ethanone (PubChem CID 118255626) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(dimethylamino)ethanone
PubChem CID118255626
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Name1-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIInChI=1S/C27H29F3N4O3/c1-32(2)16-26(37)33-12-13-34(21-9-7-20(8-10-21)27(28,29)30)24-11-6-18(14-19(24)15-33)22-4-3-5-23(31-22)25(36)17-35/h3-11,14,25,35-36H,12-13,15-17H2,1-2H3/t25-/m1/s1
InChIKeyNIGAPNKNXARLOG-RUZDIDTESA-N
XLogP3.84
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(dimethylamino)ethanone (CID 118255626) is 1-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1.
What is the InChIKey of 1-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(dimethylamino)ethanone?
The InChIKey is NIGAPNKNXARLOG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-32(2)16-26(37)33-12-13-34(21-9-7-20(8-10-21)27(28,29)30)24-11-6-18(14-19(24)15-33)22-4-3-5-23(31-22)25(36)17-35/h3-11,14,25,35-36H,12-13,15-17H2,1-2H3/t25-/m1/s1.
What are the key properties of 1-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(dimethylamino)ethanone?
1-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(dimethylamino)ethanone has a molecular weight of 514.55 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 118255626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).