2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide

C24H22F9N3O2 — CID 21472113

IUPAC2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide
SMILESCC(C)N1CC(NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)N(CC(F)(F)F)c2ccccc21
InChIInChI=1S/C24H22F9N3O2/c1-13(2)35-11-17(21(38)36(12-22(25,26)27)19-6-4-3-5-18(19)35)34-20(37)9-14-7-8-15(23(28,29)30)10-16(14)24(31,32)33/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,34,37)
InChIKeyGJOBZDDLSBDOHE-UHFFFAOYSA-N
MW555.44 g/mol
LogP5.58
Rot. Bonds5

About 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide

2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide (PubChem CID 21472113) has the molecular formula C24H22F9N3O2 and a molecular weight of 555.44 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide
PubChem CID21472113
Molecular FormulaC24H22F9N3O2
Molecular Weight555.44 g/mol
Exact Mass555.16
IUPAC Name2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide
SMILESCC(C)N1CC(NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)N(CC(F)(F)F)c2ccccc21
InChIInChI=1S/C24H22F9N3O2/c1-13(2)35-11-17(21(38)36(12-22(25,26)27)19-6-4-3-5-18(19)35)34-20(37)9-14-7-8-15(23(28,29)30)10-16(14)24(31,32)33/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,34,37)
InChIKeyGJOBZDDLSBDOHE-UHFFFAOYSA-N
XLogP5.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide (CID 21472113) is 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide is CC(C)N1CC(NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)N(CC(F)(F)F)c2ccccc21.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide?
The InChIKey is GJOBZDDLSBDOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F9N3O2/c1-13(2)35-11-17(21(38)36(12-22(25,26)27)19-6-4-3-5-18(19)35)34-20(37)9-14-7-8-15(23(28,29)30)10-16(14)24(31,32)33/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,34,37).
What are the key properties of 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide?
2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide has a molecular weight of 555.44 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 21472113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).