5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C21H21ClF3N3O3 — CID 24595025

IUPAC5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCN(CCOc1ccccc1Cl)CC(=O)N1c2ccccc2NC(=O)CC1C(F)(F)F
InChIInChI=1S/C21H21ClF3N3O3/c1-27(10-11-31-17-9-5-2-6-14(17)22)13-20(30)28-16-8-4-3-7-15(16)26-19(29)12-18(28)21(23,24)25/h2-9,18H,10-13H2,1H3,(H,26,29)
InChIKeyBFBGMJDBGPMMFU-UHFFFAOYSA-N
MW455.86 g/mol
LogP3.96
Rot. Bonds6

About 5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 24595025) has the molecular formula C21H21ClF3N3O3 and a molecular weight of 455.86 g/mol. Its IUPAC name is 5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID24595025
Molecular FormulaC21H21ClF3N3O3
Molecular Weight455.86 g/mol
Exact Mass455.12
IUPAC Name5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCN(CCOc1ccccc1Cl)CC(=O)N1c2ccccc2NC(=O)CC1C(F)(F)F
InChIInChI=1S/C21H21ClF3N3O3/c1-27(10-11-31-17-9-5-2-6-14(17)22)13-20(30)28-16-8-4-3-7-15(16)26-19(29)12-18(28)21(23,24)25/h2-9,18H,10-13H2,1H3,(H,26,29)
InChIKeyBFBGMJDBGPMMFU-UHFFFAOYSA-N
XLogP3.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 24595025) is 5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CN(CCOc1ccccc1Cl)CC(=O)N1c2ccccc2NC(=O)CC1C(F)(F)F.
What is the InChIKey of 5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is BFBGMJDBGPMMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3/c1-27(10-11-31-17-9-5-2-6-14(17)22)13-20(30)28-16-8-4-3-7-15(16)26-19(29)12-18(28)21(23,24)25/h2-9,18H,10-13H2,1H3,(H,26,29).
What are the key properties of 5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 455.86 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 24595025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).