2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid

C26H21F3N2O5 — CID 70691517

IUPAC2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C26H21F3N2O5/c1-35-22-11-8-17(13-24(33)34)12-20(22)25-19-4-2-3-5-21(19)31(23(32)14-30-25)15-16-6-9-18(10-7-16)36-26(27,28)29/h2-12H,13-15H2,1H3,(H,33,34)
InChIKeyBAKJCGFRICITDM-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.61
Rot. Bonds7

About 2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid

2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid (PubChem CID 70691517) has the molecular formula C26H21F3N2O5 and a molecular weight of 498.46 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid
PubChem CID70691517
Molecular FormulaC26H21F3N2O5
Molecular Weight498.46 g/mol
Exact Mass498.14
IUPAC Name2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C26H21F3N2O5/c1-35-22-11-8-17(13-24(33)34)12-20(22)25-19-4-2-3-5-21(19)31(23(32)14-30-25)15-16-6-9-18(10-7-16)36-26(27,28)29/h2-12H,13-15H2,1H3,(H,33,34)
InChIKeyBAKJCGFRICITDM-UHFFFAOYSA-N
XLogP4.61
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid (CID 70691517) is 2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid is COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid?
The InChIKey is BAKJCGFRICITDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O5/c1-35-22-11-8-17(13-24(33)34)12-20(22)25-19-4-2-3-5-21(19)31(23(32)14-30-25)15-16-6-9-18(10-7-16)36-26(27,28)29/h2-12H,13-15H2,1H3,(H,33,34).
What are the key properties of 2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid?
2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid has a molecular weight of 498.46 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid is sourced from PubChem (CID 70691517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).