methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate

C25H17Cl2F3N2O4 — CID 71506656

IUPACmethyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(C(F)(F)F)cc2NC(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H17Cl2F3N2O4/c1-36-24(35)21(14-4-9-17(27)10-5-14)32-20(13-2-7-16(26)8-3-13)22(33)31-19-12-15(25(28,29)30)6-11-18(19)23(32)34/h2-12,20-21H,1H3,(H,31,33)
InChIKeyIMEQJQATMHCWKW-UHFFFAOYSA-N
MW537.32 g/mol
LogP6.06
Rot. Bonds4

About methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate

methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate (PubChem CID 71506656) has the molecular formula C25H17Cl2F3N2O4 and a molecular weight of 537.32 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
PubChem CID71506656
Molecular FormulaC25H17Cl2F3N2O4
Molecular Weight537.32 g/mol
Exact Mass536.05
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(C(F)(F)F)cc2NC(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H17Cl2F3N2O4/c1-36-24(35)21(14-4-9-17(27)10-5-14)32-20(13-2-7-16(26)8-3-13)22(33)31-19-12-15(25(28,29)30)6-11-18(19)23(32)34/h2-12,20-21H,1H3,(H,31,33)
InChIKeyIMEQJQATMHCWKW-UHFFFAOYSA-N
XLogP6.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.32
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate
CID 71506657
methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate
CID 71506461
2-[8-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid
CID 10278053
2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 10218786
methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate
CID 70693374
methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 56837410
methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 56837411
2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
CID 22046768
2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
CID 22046856
2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 10009599
2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide
CID 87716158
2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 74940694

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate (CID 71506656) is methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(C(F)(F)F)cc2NC(=O)C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?
The InChIKey is IMEQJQATMHCWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F3N2O4/c1-36-24(35)21(14-4-9-17(27)10-5-14)32-20(13-2-7-16(26)8-3-13)22(33)31-19-12-15(25(28,29)30)6-11-18(19)23(32)34/h2-12,20-21H,1H3,(H,31,33).
What are the key properties of methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate has a molecular weight of 537.32 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 71506656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).