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

C25H17ClF4N2O4 — CID 71506657

IUPACmethyl 2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate
SMILESCOC(=O)C(c1ccc(F)cc1)N1C(=O)c2ccc(C(F)(F)F)cc2NC(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClF4N2O4/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)
InChIKeyZMJZOKRLXBPGHU-UHFFFAOYSA-N
MW520.87 g/mol
LogP5.55
Rot. Bonds4

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

methyl 2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate (PubChem CID 71506657) has the molecular formula C25H17ClF4N2O4 and a molecular weight of 520.87 g/mol. Its IUPAC name is methyl 2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate
PubChem CID71506657
Molecular FormulaC25H17ClF4N2O4
Molecular Weight520.87 g/mol
Exact Mass520.08
IUPAC Namemethyl 2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate
SMILESCOC(=O)C(c1ccc(F)cc1)N1C(=O)c2ccc(C(F)(F)F)cc2NC(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClF4N2O4/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)
InChIKeyZMJZOKRLXBPGHU-UHFFFAOYSA-N
XLogP5.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.87
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 71506656
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-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate?
The IUPAC name of methyl 2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate (CID 71506657) is methyl 2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate?
The canonical SMILES for methyl 2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate is COC(=O)C(c1ccc(F)cc1)N1C(=O)c2ccc(C(F)(F)F)cc2NC(=O)C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate?
The InChIKey is ZMJZOKRLXBPGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF4N2O4/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-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate?
methyl 2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate has a molecular weight of 520.87 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 71506657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).