benzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate

C26H21F3N2O5 — CID 58984790

IUPACbenzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESO=C(CN1Cc2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)CC1=O)OCc1ccccc1
InChIInChI=1S/C26H21F3N2O5/c27-26(28,29)36-21-12-10-19(11-13-21)25(34)31-15-23(32)30(14-20-8-4-5-9-22(20)31)16-24(33)35-17-18-6-2-1-3-7-18/h1-13H,14-17H2
InChIKeyHEBLCPZJQRMGQN-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.32
Rot. Bonds6

About benzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate

benzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate (PubChem CID 58984790) has the molecular formula C26H21F3N2O5 and a molecular weight of 498.46 g/mol. Its IUPAC name is benzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
PubChem CID58984790
Molecular FormulaC26H21F3N2O5
Molecular Weight498.46 g/mol
Exact Mass498.14
IUPAC Namebenzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESO=C(CN1Cc2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)CC1=O)OCc1ccccc1
InChIInChI=1S/C26H21F3N2O5/c27-26(28,29)36-21-12-10-19(11-13-21)25(34)31-15-23(32)30(14-20-8-4-5-9-22(20)31)16-24(33)35-17-18-6-2-1-3-7-18/h1-13H,14-17H2
InChIKeyHEBLCPZJQRMGQN-UHFFFAOYSA-N
XLogP4.32
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The IUPAC name of benzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate (CID 58984790) is benzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate.
What is the SMILES notation for benzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The canonical SMILES for benzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate is O=C(CN1Cc2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)CC1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The InChIKey is HEBLCPZJQRMGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O5/c27-26(28,29)36-21-12-10-19(11-13-21)25(34)31-15-23(32)30(14-20-8-4-5-9-22(20)31)16-24(33)35-17-18-6-2-1-3-7-18/h1-13H,14-17H2.
What are the key properties of benzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
benzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate has a molecular weight of 498.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-oxo-1-[4-(trifluoromethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 58984790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).