2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid

C20H16ClF3N2O5 — CID 11669710

IUPAC2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid
SMILESO=C(O)CN1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)CC1=O
InChIInChI=1S/C20H16ClF3N2O5/c21-15-7-13(31-11-20(22,23)24)5-6-14(15)19(30)26-9-17(27)25(10-18(28)29)8-12-3-1-2-4-16(12)26/h1-7H,8-11H2,(H,28,29)
InChIKeyXVRLJIWFZCPEQJ-UHFFFAOYSA-N
MW456.80 g/mol
LogP3.35
Rot. Bonds5

About 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid

2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid (PubChem CID 11669710) has the molecular formula C20H16ClF3N2O5 and a molecular weight of 456.80 g/mol. Its IUPAC name is 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid
PubChem CID11669710
Molecular FormulaC20H16ClF3N2O5
Molecular Weight456.80 g/mol
Exact Mass456.07
IUPAC Name2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid
SMILESO=C(O)CN1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)CC1=O
InChIInChI=1S/C20H16ClF3N2O5/c21-15-7-13(31-11-20(22,23)24)5-6-14(15)19(30)26-9-17(27)25(10-18(28)29)8-12-3-1-2-4-16(12)26/h1-7H,8-11H2,(H,28,29)
InChIKeyXVRLJIWFZCPEQJ-UHFFFAOYSA-N
XLogP3.35
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.80
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid (CID 11669710) is 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid is O=C(O)CN1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)CC1=O.
What is the InChIKey of 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
The InChIKey is XVRLJIWFZCPEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O5/c21-15-7-13(31-11-20(22,23)24)5-6-14(15)19(30)26-9-17(27)25(10-18(28)29)8-12-3-1-2-4-16(12)26/h1-7H,8-11H2,(H,28,29).
What are the key properties of 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid has a molecular weight of 456.80 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid is sourced from PubChem (CID 11669710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).