5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C16H18F3N3O2 — CID 17440913

IUPAC5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CC(C(F)(F)F)N(C(=O)CN2CCCC2)c2ccccc2N1
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)13-9-14(23)20-11-5-1-2-6-12(11)22(13)15(24)10-21-7-3-4-8-21/h1-2,5-6,13H,3-4,7-10H2,(H,20,23)
InChIKeyNWTNFCWIRKBKRI-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.39
Rot. Bonds2

About 5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 17440913) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID17440913
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CC(C(F)(F)F)N(C(=O)CN2CCCC2)c2ccccc2N1
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)13-9-14(23)20-11-5-1-2-6-12(11)22(13)15(24)10-21-7-3-4-8-21/h1-2,5-6,13H,3-4,7-10H2,(H,20,23)
InChIKeyNWTNFCWIRKBKRI-UHFFFAOYSA-N
XLogP2.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one 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 5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 17440913) is 5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1CC(C(F)(F)F)N(C(=O)CN2CCCC2)c2ccccc2N1.
What is the InChIKey of 5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is NWTNFCWIRKBKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c17-16(18,19)13-9-14(23)20-11-5-1-2-6-12(11)22(13)15(24)10-21-7-3-4-8-21/h1-2,5-6,13H,3-4,7-10H2,(H,20,23).
What are the key properties of 5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 341.33 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyrrolidin-1-ylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 17440913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).