1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone

C23H21ClF3N5O — CID 137485133

IUPAC1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccc3)CC2)C1)C(F)(F)F
InChIInChI=1S/C23H21ClF3N5O/c24-17-6-7-19-16(12-17)13-31(22(33)23(25,26)27)14-20-28-29-21(32(19)20)15-8-10-30(11-9-15)18-4-2-1-3-5-18/h1-7,12,15H,8-11,13-14H2
InChIKeyMRIULDVUJMNPRD-UHFFFAOYSA-N
MW475.90 g/mol
LogP4.71
Rot. Bonds2

About 1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone

1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone (PubChem CID 137485133) has the molecular formula C23H21ClF3N5O and a molecular weight of 475.90 g/mol. Its IUPAC name is 1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone
PubChem CID137485133
Molecular FormulaC23H21ClF3N5O
Molecular Weight475.90 g/mol
Exact Mass475.14
IUPAC Name1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccc3)CC2)C1)C(F)(F)F
InChIInChI=1S/C23H21ClF3N5O/c24-17-6-7-19-16(12-17)13-31(22(33)23(25,26)27)14-20-28-29-21(32(19)20)15-8-10-30(11-9-15)18-4-2-1-3-5-18/h1-7,12,15H,8-11,13-14H2
InChIKeyMRIULDVUJMNPRD-UHFFFAOYSA-N
XLogP4.71
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone (CID 137485133) is 1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone is O=C(N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccc3)CC2)C1)C(F)(F)F.
What is the InChIKey of 1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is MRIULDVUJMNPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O/c24-17-6-7-19-16(12-17)13-31(22(33)23(25,26)27)14-20-28-29-21(32(19)20)15-8-10-30(11-9-15)18-4-2-1-3-5-18/h1-7,12,15H,8-11,13-14H2.
What are the key properties of 1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone?
1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 475.90 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 137485133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).