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

C25H26ClF3N4O4 — CID 59756145

IUPAC(2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)c2ccccc2CN1C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C25H26ClF3N4O4/c1-15-12-33(23(35)18-9-8-17(11-19(18)26)37-14-25(27,28)29)20-6-3-2-5-16(20)13-32(15)24(36)31-10-4-7-21(31)22(30)34/h2-3,5-6,8-9,11,15,21H,4,7,10,12-14H2,1H3,(H2,30,34)/t15-,21-/m1/s1
InChIKeyYODODAYRLQVSGK-QVKFZJNVSA-N
MW538.95 g/mol
LogP4.20
Rot. Bonds4

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

(2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 59756145) has the molecular formula C25H26ClF3N4O4 and a molecular weight of 538.95 g/mol. Its IUPAC name is (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID59756145
Molecular FormulaC25H26ClF3N4O4
Molecular Weight538.95 g/mol
Exact Mass538.16
IUPAC Name(2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)c2ccccc2CN1C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C25H26ClF3N4O4/c1-15-12-33(23(35)18-9-8-17(11-19(18)26)37-14-25(27,28)29)20-6-3-2-5-16(20)13-32(15)24(36)31-10-4-7-21(31)22(30)34/h2-3,5-6,8-9,11,15,21H,4,7,10,12-14H2,1H3,(H2,30,34)/t15-,21-/m1/s1
InChIKeyYODODAYRLQVSGK-QVKFZJNVSA-N
XLogP4.20
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.95
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide 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 (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide (CID 59756145) is (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide is C[C@@H]1CN(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)c2ccccc2CN1C(=O)N1CCC[C@@H]1C(N)=O.
What is the InChIKey of (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is YODODAYRLQVSGK-QVKFZJNVSA-N. The full InChI is InChI=1S/C25H26ClF3N4O4/c1-15-12-33(23(35)18-9-8-17(11-19(18)26)37-14-25(27,28)29)20-6-3-2-5-16(20)13-32(15)24(36)31-10-4-7-21(31)22(30)34/h2-3,5-6,8-9,11,15,21H,4,7,10,12-14H2,1H3,(H2,30,34)/t15-,21-/m1/s1.
What are the key properties of (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide?
(2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 538.95 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59756145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).