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

C27H22ClF3N2O5 — CID 58984795

IUPACbenzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESO=C(CN1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)CC1=O)OCc1ccccc1
InChIInChI=1S/C27H22ClF3N2O5/c28-22-12-20(38-17-27(29,30)31)10-11-21(22)26(36)33-14-24(34)32(13-19-8-4-5-9-23(19)33)15-25(35)37-16-18-6-2-1-3-7-18/h1-12H,13-17H2
InChIKeyHRGGNPWMQAUUEN-UHFFFAOYSA-N
MW546.93 g/mol
LogP5.01
Rot. Bonds7

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

benzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate (PubChem CID 58984795) has the molecular formula C27H22ClF3N2O5 and a molecular weight of 546.93 g/mol. Its IUPAC name is benzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
PubChem CID58984795
Molecular FormulaC27H22ClF3N2O5
Molecular Weight546.93 g/mol
Exact Mass546.12
IUPAC Namebenzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESO=C(CN1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)CC1=O)OCc1ccccc1
InChIInChI=1S/C27H22ClF3N2O5/c28-22-12-20(38-17-27(29,30)31)10-11-21(22)26(36)33-14-24(34)32(13-19-8-4-5-9-23(19)33)15-25(35)37-16-18-6-2-1-3-7-18/h1-12H,13-17H2
InChIKeyHRGGNPWMQAUUEN-UHFFFAOYSA-N
XLogP5.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The IUPAC name of benzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate (CID 58984795) is benzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate.
What is the SMILES notation for benzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The canonical SMILES for benzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate is O=C(CN1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)CC1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The InChIKey is HRGGNPWMQAUUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N2O5/c28-22-12-20(38-17-27(29,30)31)10-11-21(22)26(36)33-14-24(34)32(13-19-8-4-5-9-23(19)33)15-25(35)37-16-18-6-2-1-3-7-18/h1-12H,13-17H2.
What are the key properties of benzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
benzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate has a molecular weight of 546.93 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 58984795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).