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

C22H22ClF4N3O3 — CID 59756108

IUPAC(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(2-fluoroethyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)c2ccccc2CN1C(=O)NCCF
InChIInChI=1S/C22H22ClF4N3O3/c1-14-11-30(19-5-3-2-4-15(19)12-29(14)21(32)28-9-8-24)20(31)17-7-6-16(10-18(17)23)33-13-22(25,26)27/h2-7,10,14H,8-9,11-13H2,1H3,(H,28,32)/t14-/m1/s1
InChIKeyLEQASCQLHMZOFW-CQSZACIVSA-N
MW487.88 g/mol
LogP4.81
Rot. Bonds5

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

(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(2-fluoroethyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 59756108) has the molecular formula C22H22ClF4N3O3 and a molecular weight of 487.88 g/mol. Its IUPAC name is (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(2-fluoroethyl)-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-(2-fluoroethyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID59756108
Molecular FormulaC22H22ClF4N3O3
Molecular Weight487.88 g/mol
Exact Mass487.13
IUPAC Name(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(2-fluoroethyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)c2ccccc2CN1C(=O)NCCF
InChIInChI=1S/C22H22ClF4N3O3/c1-14-11-30(19-5-3-2-4-15(19)12-29(14)21(32)28-9-8-24)20(31)17-7-6-16(10-18(17)23)33-13-22(25,26)27/h2-7,10,14H,8-9,11-13H2,1H3,(H,28,32)/t14-/m1/s1
InChIKeyLEQASCQLHMZOFW-CQSZACIVSA-N
XLogP4.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(2-fluoroethyl)-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-(2-fluoroethyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 59756108) is (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(2-fluoroethyl)-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-(2-fluoroethyl)-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-(2-fluoroethyl)-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)NCCF.
What is the InChIKey of (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(2-fluoroethyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is LEQASCQLHMZOFW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22ClF4N3O3/c1-14-11-30(19-5-3-2-4-15(19)12-29(14)21(32)28-9-8-24)20(31)17-7-6-16(10-18(17)23)33-13-22(25,26)27/h2-7,10,14H,8-9,11-13H2,1H3,(H,28,32)/t14-/m1/s1.
What are the key properties of (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(2-fluoroethyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(2-fluoroethyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 487.88 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(2-fluoroethyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 59756108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).