(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C23H25ClF3N3O5 — CID 59756419

About (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 59756419) has the molecular formula C23H25ClF3N3O5 and a molecular weight of 515.92 g/mol. Its IUPAC name is (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• PubChem CID: 59756419
• Molecular Formula: C23H25ClF3N3O5
• Molecular Weight: 515.92 g/mol
• Exact Mass: 515.14
• IUPAC Name: (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• SMILES: C[C@@H]1CN(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)c2ccccc2CN1C(=O)NC(CO)CO
• InChI: InChI=1S/C23H25ClF3N3O5/c1-14-9-30(21(33)18-7-6-17(8-19(18)24)35-13-23(25,26)27)20-5-3-2-4-15(20)10-29(14)22(34)28-16(11-31)12-32/h2-8,14,16,31-32H,9-13H2,1H3,(H,28,34)/t14-/m1/s1
• InChIKey: JMCYTUDMSXVLSO-CQSZACIVSA-N
• XLogP: 3.19
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.92
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The IUPAC name of (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 59756419) is (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

What is the SMILES notation for (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The canonical SMILES for (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is C[C@@H]1CN(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)c2ccccc2CN1C(=O)NC(CO)CO.

What is the InChIKey of (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The InChIKey is JMCYTUDMSXVLSO-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25ClF3N3O5/c1-14-9-30(21(33)18-7-6-17(8-19(18)24)35-13-23(25,26)27)20-5-3-2-4-15(20)10-29(14)22(34)28-16(11-31)12-32/h2-8,14,16,31-32H,9-13H2,1H3,(H,28,34)/t14-/m1/s1.

What are the key properties of (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 515.92 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 59756419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).